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_560-81831074/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_560-81831074/inputs/seq.fa: 2 curr_seq: _UGAGAUCAGGAGUUUGAGAAC_ curr_seq: _GUUCUCAAACUCCUGAUCUCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGAGAUCAGGAGUUUGAGAAC chainId: B, chainSeq: GUUCUCAAACUCCUGAUCUCA 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_560-81831074/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_560-81831074/inputs/seq.fa: 2 curr_seq: _UGAGAUCAGGAGUUUGAGAAC_ curr_seq: _GUUCUCAAACUCCUGAUCUCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGAGAUCAGGAGUUUGAGAAC chainId: B, chainSeq: GUUCUCAAACUCCUGAUCUCA 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_560-81831074/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_560-81831074/inputs/seq.fa: 2 curr_seq: _UGAGAUCAGGAGUUUGAGAAC_ curr_seq: _GUUCUCAAACUCCUGAUCUCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGAGAUCAGGAGUUUGAGAAC chainId: B, chainSeq: GUUCUCAAACUCCUGAUCUCA 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_560-81831074/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_560-81831074/inputs/seq.fa: 2 curr_seq: _UGAGAUCAGGAGUUUGAGAAC_ curr_seq: _GUUCUCAAACUCCUGAUCUCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGAGAUCAGGAGUUUGAGAAC chainId: B, chainSeq: GUUCUCAAACUCCUGAUCUCA 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_560-81831074/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_560-81831074/inputs/seq.fa: 2 curr_seq: _UGAGAUCAGGAGUUUGAGAAC_ curr_seq: _GUUCUCAAACUCCUGAUCUCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGAGAUCAGGAGUUUGAGAAC chainId: B, chainSeq: GUUCUCAAACUCCUGAUCUCA 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_560-81831074/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_560-81831074/inputs/seq.fa: 2 curr_seq: _UGAGAUCAGGAGUUUGAGAAC_ curr_seq: _GUUCUCAAACUCCUGAUCUCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGAGAUCAGGAGUUUGAGAAC chainId: B, chainSeq: GUUCUCAAACUCCUGAUCUCA 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_560-81831074/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_560-81831074/inputs/seq.fa: 2 curr_seq: _UGAGAUCAGGAGUUUGAGAAC_ curr_seq: _GUUCUCAAACUCCUGAUCUCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGAGAUCAGGAGUUUGAGAAC chainId: B, chainSeq: GUUCUCAAACUCCUGAUCUCA 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_560-81831074/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_560-81831074/inputs/seq.fa: 2 curr_seq: _UGAGAUCAGGAGUUUGAGAAC_ curr_seq: _GUUCUCAAACUCCUGAUCUCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGAGAUCAGGAGUUUGAGAAC chainId: B, chainSeq: GUUCUCAAACUCCUGAUCUCA 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_560-81831074/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_560-81831074/inputs/seq.fa: 2 curr_seq: _UGAGAUCAGGAGUUUGAGAAC_ curr_seq: _GUUCUCAAACUCCUGAUCUCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGAGAUCAGGAGUUUGAGAAC chainId: B, chainSeq: GUUCUCAAACUCCUGAUCUCA 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_560-81831074/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_560-81831074/inputs/seq.fa: 2 curr_seq: _UGAGAUCAGGAGUUUGAGAAC_ curr_seq: _GUUCUCAAACUCCUGAUCUCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGAGAUCAGGAGUUUGAGAAC chainId: B, chainSeq: GUUCUCAAACUCCUGAUCUCA 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: 654.234920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.234920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.659380 (E_RNA) where: Base-Base interactions energy: -2.025 where: short stacking energy: -2.025 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: 755.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.636 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 654.234920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.234920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.659380 (E_RNA) where: Base-Base interactions energy: -2.025 where: short stacking energy: -2.025 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: 755.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.636 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 654.234920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.234920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.659380 (E_RNA) where: Base-Base interactions energy: -2.025 where: short stacking energy: -2.025 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: 755.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.636 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 654.234920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.234920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.659380 (E_RNA) where: Base-Base interactions energy: -2.025 where: short stacking energy: -2.025 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: 755.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.636 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 654.234920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.234920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.659380 (E_RNA) where: Base-Base interactions energy: -2.025 where: short stacking energy: -2.025 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: 755.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.636 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 654.234920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.234920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.659380 (E_RNA) where: Base-Base interactions energy: -2.025 where: short stacking energy: -2.025 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: 755.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.636 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 654.234920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.234920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.659380 (E_RNA) where: Base-Base interactions energy: -2.025 where: short stacking energy: -2.025 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: 755.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.636 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 654.234920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.234920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.659380 (E_RNA) where: Base-Base interactions energy: -2.025 where: short stacking energy: -2.025 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: 755.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.636 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 654.234920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.234920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.659380 (E_RNA) where: Base-Base interactions energy: -2.025 where: short stacking energy: -2.025 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: 755.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.636 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 654.234920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.234920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.659380 (E_RNA) where: Base-Base interactions energy: -2.025 where: short stacking energy: -2.025 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: 755.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.636 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -348.251840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.251840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.944977 (E_RNA) where: Base-Base interactions energy: -241.366 where: short stacking energy: -81.729 Base-Backbone interact. energy: -0.021 local terms energy: -114.558100 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -23.340 Dist. restrs. and SS energy: 7.693 (S_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: -321.238063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.238063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.250261 (E_RNA) where: Base-Base interactions energy: -227.517 where: short stacking energy: -72.155 Base-Backbone interact. energy: -0.304 local terms energy: -98.429440 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -13.082 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -18.412 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -325.328515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.328515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.937020 (E_RNA) where: Base-Base interactions energy: -230.075 where: short stacking energy: -75.387 Base-Backbone interact. energy: -0.912 local terms energy: -101.949518 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -18.715 Dist. restrs. and SS energy: 7.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -349.467242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.467242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.193642 (E_RNA) where: Base-Base interactions energy: -264.295 where: short stacking energy: -83.922 Base-Backbone interact. energy: -0.190 local terms energy: -94.659945 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -23.072 Dist. restrs. and SS energy: 8.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -336.559766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.559766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.459271 (E_RNA) where: Base-Base interactions energy: -245.037 where: short stacking energy: -81.348 Base-Backbone interact. energy: 0.365 local terms energy: -100.341981 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -12.661 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -20.452 Dist. restrs. and SS energy: 6.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -272.125415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.125415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.067529 (E_RNA) where: Base-Base interactions energy: -189.161 where: short stacking energy: -67.163 Base-Backbone interact. energy: -0.818 local terms energy: -109.910580 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -19.292 Dist. restrs. and SS energy: 25.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.822 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -368.683242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.683242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.960399 (E_RNA) where: Base-Base interactions energy: -264.441 where: short stacking energy: -103.216 Base-Backbone interact. energy: -0.301 local terms energy: -118.218464 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -27.587 Dist. restrs. and SS energy: 14.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -333.154338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.154338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.091421 (E_RNA) where: Base-Base interactions energy: -244.101 where: short stacking energy: -91.201 Base-Backbone interact. energy: 0.186 local terms energy: -101.176193 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -21.788 Dist. restrs. and SS energy: 11.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -228.886794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.886794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.359044 (E_RNA) where: Base-Base interactions energy: -160.402 where: short stacking energy: -56.923 Base-Backbone interact. energy: -0.457 local terms energy: -82.500492 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -19.327 Dist. restrs. and SS energy: 14.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -294.245603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.245603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.628566 (E_RNA) where: Base-Base interactions energy: -208.705 where: short stacking energy: -88.107 Base-Backbone interact. energy: -0.333 local terms energy: -104.590642 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -8.826 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -29.554 Dist. restrs. and SS energy: 19.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -391.656996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.656996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.775847 (E_RNA) where: Base-Base interactions energy: -288.668 where: short stacking energy: -86.239 Base-Backbone interact. energy: -0.961 local terms energy: -107.590896 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -21.303 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -381.830463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.830463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.578043 (E_RNA) where: Base-Base interactions energy: -274.121 where: short stacking energy: -94.952 Base-Backbone interact. energy: -0.192 local terms energy: -116.264961 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -23.986 Dist. restrs. and SS energy: 8.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -357.206734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.206734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.554802 (E_RNA) where: Base-Base interactions energy: -258.332 where: short stacking energy: -102.963 Base-Backbone interact. energy: 0.037 local terms energy: -109.421585 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -20.864 Dist. restrs. and SS energy: 9.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -406.451344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.451344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.596963 (E_RNA) where: Base-Base interactions energy: -309.096 where: short stacking energy: -109.254 Base-Backbone interact. energy: -0.598 local terms energy: -107.669003 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -25.543 Dist. restrs. and SS energy: 10.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -376.790995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.790995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.602989 (E_RNA) where: Base-Base interactions energy: -271.029 where: short stacking energy: -96.998 Base-Backbone interact. energy: -0.465 local terms energy: -118.321000 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -25.174 Dist. restrs. and SS energy: 9.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -443.889635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.889635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.090503 (E_RNA) where: Base-Base interactions energy: -336.046 where: short stacking energy: -135.694 Base-Backbone interact. energy: 3.025 local terms energy: -121.069635 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 10.201 (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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -377.223788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.223788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.604187 (E_RNA) where: Base-Base interactions energy: -277.892 where: short stacking energy: -103.138 Base-Backbone interact. energy: -0.841 local terms energy: -109.871018 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -22.410 Dist. restrs. and SS energy: 11.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -369.427720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.427720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.311664 (E_RNA) where: Base-Base interactions energy: -260.183 where: short stacking energy: -109.715 Base-Backbone interact. energy: -0.101 local terms energy: -121.027925 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -30.020 Dist. restrs. and SS energy: 11.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -273.510218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.510218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.086269 (E_RNA) where: Base-Base interactions energy: -196.272 where: short stacking energy: -79.878 Base-Backbone interact. energy: -0.125 local terms energy: -97.688841 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -20.765 Dist. restrs. and SS energy: 20.576 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -306.280871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.280871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.689846 (E_RNA) where: Base-Base interactions energy: -217.365 where: short stacking energy: -83.600 Base-Backbone interact. energy: -0.918 local terms energy: -108.406909 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -24.588 Dist. restrs. and SS energy: 20.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -388.486796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.486796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.920349 (E_RNA) where: Base-Base interactions energy: -282.178 where: short stacking energy: -97.546 Base-Backbone interact. energy: -0.488 local terms energy: -116.254526 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -25.608 Dist. restrs. and SS energy: 10.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -402.455125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.455125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.036001 (E_RNA) where: Base-Base interactions energy: -286.028 where: short stacking energy: -75.439 Base-Backbone interact. energy: -0.220 local terms energy: -121.138835 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -21.726 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -428.413733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.413733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.155802 (E_RNA) where: Base-Base interactions energy: -310.659 where: short stacking energy: -117.863 Base-Backbone interact. energy: -0.015 local terms energy: -127.481871 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: 9.742 (S_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: 4 Temperature: 1.050000 Total energy: -439.445764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.445764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.730772 (E_RNA) where: Base-Base interactions energy: -312.557 where: short stacking energy: -118.632 Base-Backbone interact. energy: -0.392 local terms energy: -137.678427 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 7.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.896 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -483.578370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.578370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.360977 (E_RNA) where: Base-Base interactions energy: -348.074 where: short stacking energy: -131.475 Base-Backbone interact. energy: -0.134 local terms energy: -143.153125 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: 7.783 (S_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: -378.712304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.712304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.683967 (E_RNA) where: Base-Base interactions energy: -284.130 where: short stacking energy: -95.985 Base-Backbone interact. energy: -0.051 local terms energy: -108.100195 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -7.011 tors. eta vs tors. theta energy: -22.487 Dist. restrs. and SS energy: 12.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -420.198201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.198201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.736294 (E_RNA) where: Base-Base interactions energy: -314.759 where: short stacking energy: -112.898 Base-Backbone interact. energy: -0.219 local terms energy: -111.758370 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -33.380 Dist. restrs. and SS energy: 6.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -382.402682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.402682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.827098 (E_RNA) where: Base-Base interactions energy: -276.753 where: short stacking energy: -106.214 Base-Backbone interact. energy: 1.444 local terms energy: -119.517761 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 12.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -334.418513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.418513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.034433 (E_RNA) where: Base-Base interactions energy: -255.449 where: short stacking energy: -99.909 Base-Backbone interact. energy: -0.751 local terms energy: -96.833758 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 18.616 (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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -266.630253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.630253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.044762 (E_RNA) where: Base-Base interactions energy: -183.195 where: short stacking energy: -73.297 Base-Backbone interact. energy: -0.901 local terms energy: -99.949724 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -6.222 tors. eta vs tors. theta energy: -22.851 Dist. restrs. and SS energy: 17.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -402.825203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.825203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.840086 (E_RNA) where: Base-Base interactions energy: -293.175 where: short stacking energy: -103.333 Base-Backbone interact. energy: -0.404 local terms energy: -119.260559 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 10.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -475.282663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.282663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.791181 (E_RNA) where: Base-Base interactions energy: -346.473 where: short stacking energy: -113.744 Base-Backbone interact. energy: -0.021 local terms energy: -131.586556 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -399.415125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.415125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.714067 (E_RNA) where: Base-Base interactions energy: -295.960 where: short stacking energy: -87.901 Base-Backbone interact. energy: -0.261 local terms energy: -109.492974 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -24.795 Dist. restrs. and SS energy: 6.299 (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: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -468.719177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.719177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.130777 (E_RNA) where: Base-Base interactions energy: -341.524 where: short stacking energy: -116.642 Base-Backbone interact. energy: -0.298 local terms energy: -130.308773 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -446.749084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.749084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.956386 (E_RNA) where: Base-Base interactions energy: -336.360 where: short stacking energy: -118.478 Base-Backbone interact. energy: 0.437 local terms energy: -120.033314 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -31.900 Dist. restrs. and SS energy: 9.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -409.365185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.365185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.438781 (E_RNA) where: Base-Base interactions energy: -302.085 where: short stacking energy: -110.448 Base-Backbone interact. energy: -0.181 local terms energy: -113.173282 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -32.424 Dist. restrs. and SS energy: 6.074 (S_DIST_RNA) chem. 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: -376.073134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.073134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.608841 (E_RNA) where: Base-Base interactions energy: -279.044 where: short stacking energy: -97.404 Base-Backbone interact. energy: -0.164 local terms energy: -109.608897 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -29.284 Dist. restrs. and SS energy: 12.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -395.191725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.191725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.133642 (E_RNA) where: Base-Base interactions energy: -293.532 where: short stacking energy: -105.454 Base-Backbone interact. energy: -0.950 local terms energy: -111.651543 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -29.648 Dist. restrs. and SS energy: 10.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -357.981375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.981375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.517818 (E_RNA) where: Base-Base interactions energy: -250.937 where: short stacking energy: -75.690 Base-Backbone interact. energy: -0.135 local terms energy: -116.084482 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -28.300 Dist. restrs. and SS energy: 7.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.639 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -345.539974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.539974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.329262 (E_RNA) where: Base-Base interactions energy: -269.172 where: short stacking energy: -91.629 Base-Backbone interact. energy: -0.522 local terms energy: -86.635243 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -23.813 Dist. restrs. and SS energy: 10.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -487.336681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.336681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.939052 (E_RNA) where: Base-Base interactions energy: -351.500 where: short stacking energy: -127.216 Base-Backbone interact. energy: -0.043 local terms energy: -141.395861 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -31.543 Dist. restrs. and SS energy: 5.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -403.344899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.344899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.286839 (E_RNA) where: Base-Base interactions energy: -303.911 where: short stacking energy: -109.426 Base-Backbone interact. energy: -0.333 local terms energy: -107.042977 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -26.583 Dist. restrs. and SS energy: 7.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -475.204162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.204162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.320822 (E_RNA) where: Base-Base interactions energy: -353.632 where: short stacking energy: -119.712 Base-Backbone interact. energy: -0.013 local terms energy: -124.676372 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -32.673 Dist. restrs. and SS energy: 3.117 (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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -410.576585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.576585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.396722 (E_RNA) where: Base-Base interactions energy: -294.293 where: short stacking energy: -91.947 Base-Backbone interact. energy: -0.009 local terms energy: -126.094831 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -22.190 Dist. restrs. and SS energy: 9.820 (S_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: 6 Temperature: 1.100000 Total energy: -446.457323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.457323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.732226 (E_RNA) where: Base-Base interactions energy: -331.736 where: short stacking energy: -122.392 Base-Backbone interact. energy: -0.275 local terms energy: -123.721270 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -33.910 Dist. restrs. and SS energy: 9.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -426.987346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.987346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.823979 (E_RNA) where: Base-Base interactions energy: -312.940 where: short stacking energy: -112.251 Base-Backbone interact. energy: -0.150 local terms energy: -123.733942 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -32.865 Dist. restrs. and SS energy: 9.837 (S_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: 6 Temperature: 1.200000 Total energy: -404.963021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.963021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.293880 (E_RNA) where: Base-Base interactions energy: -308.794 where: short stacking energy: -115.512 Base-Backbone interact. energy: -0.629 local terms energy: -107.870832 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -32.109 Dist. restrs. and SS energy: 12.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -379.924588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.924588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.487928 (E_RNA) where: Base-Base interactions energy: -265.660 where: short stacking energy: -85.690 Base-Backbone interact. energy: -1.126 local terms energy: -121.701644 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -26.779 Dist. restrs. and SS energy: 8.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -385.140817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.140817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.633047 (E_RNA) where: Base-Base interactions energy: -283.398 where: short stacking energy: -106.325 Base-Backbone interact. energy: 2.647 local terms energy: -117.882448 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -29.122 Dist. restrs. and SS energy: 13.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -382.043171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.043171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.269202 (E_RNA) where: Base-Base interactions energy: -295.991 where: short stacking energy: -120.095 Base-Backbone interact. energy: -0.524 local terms energy: -96.754116 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 11.226 (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: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -484.592615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.592615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.310810 (E_RNA) where: Base-Base interactions energy: -353.123 where: short stacking energy: -127.875 Base-Backbone interact. energy: -1.298 local terms energy: -134.890254 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -31.686 Dist. restrs. and SS energy: 4.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -480.737631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.737631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.461351 (E_RNA) where: Base-Base interactions energy: -346.172 where: short stacking energy: -132.036 Base-Backbone interact. energy: -0.200 local terms energy: -137.088907 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -35.398 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: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -401.937175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.937175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.030826 (E_RNA) where: Base-Base interactions energy: -300.635 where: short stacking energy: -104.700 Base-Backbone interact. energy: 0.216 local terms energy: -111.611660 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -26.348 Dist. restrs. and SS energy: 10.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -464.149571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.149571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.269176 (E_RNA) where: Base-Base interactions energy: -360.738 where: short stacking energy: -142.485 Base-Backbone interact. energy: 0.859 local terms energy: -114.390447 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 10.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -409.809338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.809338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.971171 (E_RNA) where: Base-Base interactions energy: -292.697 where: short stacking energy: -100.691 Base-Backbone interact. energy: -0.304 local terms energy: -122.969589 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -28.297 Dist. restrs. and SS energy: 6.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -421.963832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.963832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.167404 (E_RNA) where: Base-Base interactions energy: -303.610 where: short stacking energy: -111.445 Base-Backbone interact. energy: -0.600 local terms energy: -127.957445 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 10.204 (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: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -427.662285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.662285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.176324 (E_RNA) where: Base-Base interactions energy: -310.812 where: short stacking energy: -99.802 Base-Backbone interact. energy: -0.056 local terms energy: -120.308392 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -399.052981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.052981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.227899 (E_RNA) where: Base-Base interactions energy: -299.993 where: short stacking energy: -110.786 Base-Backbone interact. energy: 0.958 local terms energy: -111.834265 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -30.712 Dist. restrs. and SS energy: 11.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -312.547664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.547664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.463160 (E_RNA) where: Base-Base interactions energy: -238.562 where: short stacking energy: -88.301 Base-Backbone interact. energy: -0.210 local terms energy: -87.690870 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -13.251 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -22.639 Dist. restrs. and SS energy: 13.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -405.866442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.866442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.724562 (E_RNA) where: Base-Base interactions energy: -317.901 where: short stacking energy: -123.764 Base-Backbone interact. energy: -0.869 local terms energy: -95.954412 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -9.912 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -32.763 Dist. restrs. and SS energy: 8.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -494.244312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.244312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.179009 (E_RNA) where: Base-Base interactions energy: -357.185 where: short stacking energy: -129.896 Base-Backbone interact. energy: -0.642 local terms energy: -139.351742 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -482.366088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.366088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.592535 (E_RNA) where: Base-Base interactions energy: -347.401 where: short stacking energy: -123.680 Base-Backbone interact. energy: 0.455 local terms energy: -138.646001 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -456.903749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.903749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.410735 (E_RNA) where: Base-Base interactions energy: -334.738 where: short stacking energy: -130.134 Base-Backbone interact. energy: -0.569 local terms energy: -130.104670 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 8.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -407.354351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.354351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.709759 (E_RNA) where: Base-Base interactions energy: -300.120 where: short stacking energy: -114.250 Base-Backbone interact. energy: -0.441 local terms energy: -117.304483 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -31.093 Dist. restrs. and SS energy: 10.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -424.130838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.130838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.120193 (E_RNA) where: Base-Base interactions energy: -311.295 where: short stacking energy: -119.837 Base-Backbone interact. energy: 0.433 local terms energy: -128.257737 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -29.787 Dist. restrs. and SS energy: 14.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -400.520650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.520650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.512837 (E_RNA) where: Base-Base interactions energy: -298.051 where: short stacking energy: -101.442 Base-Backbone interact. energy: -0.139 local terms energy: -114.322870 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -30.426 Dist. restrs. and SS energy: 11.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -410.895659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.895659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.630803 (E_RNA) where: Base-Base interactions energy: -311.097 where: short stacking energy: -99.348 Base-Backbone interact. energy: -0.129 local terms energy: -104.404139 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -28.761 Dist. restrs. and SS energy: 4.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -405.988649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.988649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.301390 (E_RNA) where: Base-Base interactions energy: -314.698 where: short stacking energy: -111.368 Base-Backbone interact. energy: -0.277 local terms energy: -101.326286 where: bonds (distance) C4'-P energy: -11.260 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 10.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -425.987375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.987375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.214309 (E_RNA) where: Base-Base interactions energy: -317.142 where: short stacking energy: -115.315 Base-Backbone interact. energy: -0.240 local terms energy: -120.831792 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 12.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -294.094909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.094909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.749223 (E_RNA) where: Base-Base interactions energy: -215.120 where: short stacking energy: -80.734 Base-Backbone interact. energy: -1.122 local terms energy: -95.507646 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 17.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -486.808062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.808062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.149710 (E_RNA) where: Base-Base interactions energy: -349.342 where: short stacking energy: -137.001 Base-Backbone interact. energy: -0.528 local terms energy: -142.279569 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 5.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -476.629469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.629469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.674596 (E_RNA) where: Base-Base interactions energy: -344.844 where: short stacking energy: -123.601 Base-Backbone interact. energy: -0.024 local terms energy: -134.806666 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -32.165 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -463.653846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.653846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.144075 (E_RNA) where: Base-Base interactions energy: -338.361 where: short stacking energy: -133.863 Base-Backbone interact. energy: 0.043 local terms energy: -136.977392 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 11.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -422.105912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.105912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.505841 (E_RNA) where: Base-Base interactions energy: -317.698 where: short stacking energy: -120.193 Base-Backbone interact. energy: -1.270 local terms energy: -110.537973 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -32.993 Dist. restrs. and SS energy: 7.400 (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: 6 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -435.922225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.922225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.238361 (E_RNA) where: Base-Base interactions energy: -319.912 where: short stacking energy: -104.164 Base-Backbone interact. energy: -1.381 local terms energy: -120.945269 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -32.980 Dist. restrs. and SS energy: 6.316 (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: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -430.031261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.031261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.881425 (E_RNA) where: Base-Base interactions energy: -315.009 where: short stacking energy: -110.313 Base-Backbone interact. energy: -0.050 local terms energy: -121.906884 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 4.850 (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: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -408.235338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.235338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.700792 (E_RNA) where: Base-Base interactions energy: -301.107 where: short stacking energy: -100.207 Base-Backbone interact. energy: 1.856 local terms energy: -112.450222 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -449.213449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.213449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.558003 (E_RNA) where: Base-Base interactions energy: -339.438 where: short stacking energy: -134.059 Base-Backbone interact. energy: -0.024 local terms energy: -120.095982 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 10.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -427.614472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.614472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.811058 (E_RNA) where: Base-Base interactions energy: -316.302 where: short stacking energy: -110.821 Base-Backbone interact. energy: -1.010 local terms energy: -119.498871 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -30.758 Dist. restrs. and SS energy: 9.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -325.406475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.406475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.836105 (E_RNA) where: Base-Base interactions energy: -235.484 where: short stacking energy: -93.842 Base-Backbone interact. energy: -1.494 local terms energy: -109.858991 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -27.755 Dist. restrs. and SS energy: 21.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -495.663202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.663202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.636217 (E_RNA) where: Base-Base interactions energy: -361.211 where: short stacking energy: -132.646 Base-Backbone interact. energy: -0.036 local terms energy: -138.389124 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -32.945 Dist. restrs. and SS energy: 3.973 (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: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -484.940826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.940826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.312310 (E_RNA) where: Base-Base interactions energy: -345.511 where: short stacking energy: -117.093 Base-Backbone interact. energy: -0.072 local terms energy: -141.729061 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -33.282 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -472.199381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.199381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.225751 (E_RNA) where: Base-Base interactions energy: -339.577 where: short stacking energy: -128.796 Base-Backbone interact. energy: -0.558 local terms energy: -141.120842 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 9.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -408.824419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.824419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.760339 (E_RNA) where: Base-Base interactions energy: -304.272 where: short stacking energy: -115.714 Base-Backbone interact. energy: 3.161 local terms energy: -127.649098 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -25.531 Dist. restrs. and SS energy: 19.936 (S_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: -426.038589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.038589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.773675 (E_RNA) where: Base-Base interactions energy: -317.196 where: short stacking energy: -108.426 Base-Backbone interact. energy: -0.285 local terms energy: -114.292502 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -29.603 Dist. restrs. and SS energy: 5.735 (S_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: 10 Temperature: 1.150000 Total energy: -428.437542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.437542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.085207 (E_RNA) where: Base-Base interactions energy: -316.061 where: short stacking energy: -104.171 Base-Backbone interact. energy: -0.678 local terms energy: -119.346536 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -28.636 Dist. restrs. and SS energy: 7.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -449.455386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.455386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.778699 (E_RNA) where: Base-Base interactions energy: -339.603 where: short stacking energy: -120.487 Base-Backbone interact. energy: 0.338 local terms energy: -117.513730 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -32.423 Dist. restrs. and SS energy: 7.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -384.651308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.651308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.492802 (E_RNA) where: Base-Base interactions energy: -280.319 where: short stacking energy: -100.363 Base-Backbone interact. energy: -0.027 local terms energy: -115.721031 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -28.686 Dist. restrs. and SS energy: 10.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -418.832092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.832092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.680067 (E_RNA) where: Base-Base interactions energy: -309.167 where: short stacking energy: -120.039 Base-Backbone interact. energy: 0.479 local terms energy: -118.991438 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 8.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -372.948787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.948787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.801009 (E_RNA) where: Base-Base interactions energy: -274.961 where: short stacking energy: -102.077 Base-Backbone interact. energy: -0.361 local terms energy: -115.479059 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -23.519 Dist. restrs. and SS energy: 17.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -502.294769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.294769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.739552 (E_RNA) where: Base-Base interactions energy: -375.443 where: short stacking energy: -133.637 Base-Backbone interact. energy: 0.538 local terms energy: -132.834995 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 5.445 (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: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -472.881300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.881300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.150666 (E_RNA) where: Base-Base interactions energy: -345.929 where: short stacking energy: -133.901 Base-Backbone interact. energy: 2.218 local terms energy: -140.439060 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 11.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -477.058367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.058367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.751447 (E_RNA) where: Base-Base interactions energy: -347.064 where: short stacking energy: -131.219 Base-Backbone interact. energy: 0.132 local terms energy: -133.818835 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -466.500567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.500567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.499685 (E_RNA) where: Base-Base interactions energy: -346.227 where: short stacking energy: -119.116 Base-Backbone interact. energy: -0.014 local terms energy: -125.258524 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -29.344 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: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -412.710430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.710430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.691409 (E_RNA) where: Base-Base interactions energy: -305.251 where: short stacking energy: -125.101 Base-Backbone interact. energy: -1.417 local terms energy: -118.023972 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -31.386 Dist. restrs. and SS energy: 11.981 (S_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: 11 Temperature: 1.150000 Total energy: -463.871989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.871989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.939338 (E_RNA) where: Base-Base interactions energy: -331.960 where: short stacking energy: -118.935 Base-Backbone interact. energy: -0.933 local terms energy: -137.934389 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.889 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -417.346099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.346099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.788649 (E_RNA) where: Base-Base interactions energy: -316.790 where: short stacking energy: -108.851 Base-Backbone interact. energy: -0.627 local terms energy: -110.370977 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -30.236 Dist. restrs. and SS energy: 10.443 (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: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -429.149502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.149502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.717201 (E_RNA) where: Base-Base interactions energy: -318.933 where: short stacking energy: -111.670 Base-Backbone interact. energy: -0.040 local terms energy: -115.744208 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -31.714 Dist. restrs. and SS energy: 5.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -363.070217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.070217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.016825 (E_RNA) where: Base-Base interactions energy: -261.962 where: short stacking energy: -87.547 Base-Backbone interact. energy: 1.137 local terms energy: -111.191170 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -22.042 Dist. restrs. and SS energy: 8.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -367.506467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.506467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.883613 (E_RNA) where: Base-Base interactions energy: -267.641 where: short stacking energy: -90.308 Base-Backbone interact. energy: -0.127 local terms energy: -107.115553 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -27.781 Dist. restrs. and SS energy: 7.377 (S_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: 12 Temperature: 0.900000 Total energy: -507.032340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.032340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.099112 (E_RNA) where: Base-Base interactions energy: -371.480 where: short stacking energy: -130.255 Base-Backbone interact. energy: 0.169 local terms energy: -136.787486 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -34.330 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -479.638338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.638338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.687564 (E_RNA) where: Base-Base interactions energy: -344.601 where: short stacking energy: -129.359 Base-Backbone interact. energy: -0.618 local terms energy: -141.468980 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 7.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -468.547048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.547048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.730273 (E_RNA) where: Base-Base interactions energy: -351.674 where: short stacking energy: -119.665 Base-Backbone interact. energy: -0.707 local terms energy: -119.349182 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -27.570 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -483.943954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.943954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.339851 (E_RNA) where: Base-Base interactions energy: -345.514 where: short stacking energy: -123.840 Base-Backbone interact. energy: 0.050 local terms energy: -140.875015 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -31.767 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -479.397984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.397984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.363477 (E_RNA) where: Base-Base interactions energy: -351.679 where: short stacking energy: -137.757 Base-Backbone interact. energy: 0.981 local terms energy: -133.727602 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -402.682329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.682329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.333392 (E_RNA) where: Base-Base interactions energy: -296.395 where: short stacking energy: -116.799 Base-Backbone interact. energy: -0.781 local terms energy: -117.157212 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -28.976 Dist. restrs. and SS energy: 11.651 (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: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -449.504933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.504933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.048742 (E_RNA) where: Base-Base interactions energy: -334.238 where: short stacking energy: -131.331 Base-Backbone interact. energy: -0.100 local terms energy: -121.710592 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 6.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -427.393505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.393505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.945001 (E_RNA) where: Base-Base interactions energy: -316.265 where: short stacking energy: -112.077 Base-Backbone interact. energy: -0.363 local terms energy: -117.316764 where: bonds (distance) C4'-P energy: -11.348 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 6.551 (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: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -406.057131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.057131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.466624 (E_RNA) where: Base-Base interactions energy: -313.774 where: short stacking energy: -103.516 Base-Backbone interact. energy: -0.012 local terms energy: -96.681170 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -27.771 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: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -339.607498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.607498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.649479 (E_RNA) where: Base-Base interactions energy: -260.645 where: short stacking energy: -84.582 Base-Backbone interact. energy: -0.127 local terms energy: -95.877602 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: 17.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -507.964895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.964895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.635542 (E_RNA) where: Base-Base interactions energy: -369.455 where: short stacking energy: -135.396 Base-Backbone interact. energy: 0.578 local terms energy: -142.758886 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -476.899585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.899585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.121398 (E_RNA) where: Base-Base interactions energy: -355.379 where: short stacking energy: -130.083 Base-Backbone interact. energy: 0.658 local terms energy: -133.401282 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 11.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -468.878726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.878726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.167231 (E_RNA) where: Base-Base interactions energy: -335.847 where: short stacking energy: -130.153 Base-Backbone interact. energy: -0.005 local terms energy: -138.451227 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -33.515 Dist. restrs. and SS energy: 5.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -482.999567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.999567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.096577 (E_RNA) where: Base-Base interactions energy: -349.212 where: short stacking energy: -136.139 Base-Backbone interact. energy: -0.016 local terms energy: -135.868680 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -488.676999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.676999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.977188 (E_RNA) where: Base-Base interactions energy: -358.018 where: short stacking energy: -135.925 Base-Backbone interact. energy: 0.118 local terms energy: -134.077167 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -463.997282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.997282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.450685 (E_RNA) where: Base-Base interactions energy: -340.842 where: short stacking energy: -109.844 Base-Backbone interact. energy: -0.113 local terms energy: -126.495444 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -33.239 Dist. restrs. and SS energy: 3.453 (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: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -430.665461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.665461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.646334 (E_RNA) where: Base-Base interactions energy: -310.016 where: short stacking energy: -117.603 Base-Backbone interact. energy: -0.482 local terms energy: -130.148094 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 9.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -411.747406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.747406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.667764 (E_RNA) where: Base-Base interactions energy: -292.760 where: short stacking energy: -105.958 Base-Backbone interact. energy: 0.042 local terms energy: -125.950052 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -28.627 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -424.398160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.398160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.699795 (E_RNA) where: Base-Base interactions energy: -309.329 where: short stacking energy: -117.479 Base-Backbone interact. energy: -0.515 local terms energy: -125.440931 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 9.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -359.855804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.855804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.680720 (E_RNA) where: Base-Base interactions energy: -270.892 where: short stacking energy: -103.602 Base-Backbone interact. energy: 0.840 local terms energy: -105.628652 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -29.516 Dist. restrs. and SS energy: 15.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -511.308709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.308709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.377190 (E_RNA) where: Base-Base interactions energy: -369.571 where: short stacking energy: -143.229 Base-Backbone interact. energy: -0.331 local terms energy: -144.474549 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -487.785885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.785885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.151367 (E_RNA) where: Base-Base interactions energy: -359.906 where: short stacking energy: -139.859 Base-Backbone interact. energy: 1.553 local terms energy: -134.798839 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 5.365 (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: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -512.197706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.197706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.740905 (E_RNA) where: Base-Base interactions energy: -369.256 where: short stacking energy: -135.025 Base-Backbone interact. energy: -0.097 local terms energy: -146.388263 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -33.650 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: 4, replica: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -469.203994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.203994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.137177 (E_RNA) where: Base-Base interactions energy: -337.454 where: short stacking energy: -119.562 Base-Backbone interact. energy: -0.777 local terms energy: -133.906542 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -30.887 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -482.644188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.644188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.637551 (E_RNA) where: Base-Base interactions energy: -359.633 where: short stacking energy: -133.143 Base-Backbone interact. energy: -0.275 local terms energy: -125.728989 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -459.586391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.586391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.760840 (E_RNA) where: Base-Base interactions energy: -337.496 where: short stacking energy: -119.880 Base-Backbone interact. energy: -0.752 local terms energy: -125.512873 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -31.170 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -512.806487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.806487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.231564 (E_RNA) where: Base-Base interactions energy: -381.988 where: short stacking energy: -139.560 Base-Backbone interact. energy: -0.316 local terms energy: -130.927594 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -429.349024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.349024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.085654 (E_RNA) where: Base-Base interactions energy: -316.369 where: short stacking energy: -102.810 Base-Backbone interact. energy: -0.292 local terms energy: -118.424775 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -29.815 Dist. restrs. and SS energy: 5.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -411.011245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.011245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.477322 (E_RNA) where: Base-Base interactions energy: -306.833 where: short stacking energy: -114.583 Base-Backbone interact. energy: -0.343 local terms energy: -114.893189 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -30.865 Dist. restrs. and SS energy: 9.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -420.882010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.882010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.416830 (E_RNA) where: Base-Base interactions energy: -305.245 where: short stacking energy: -114.397 Base-Backbone interact. energy: -0.206 local terms energy: -120.966263 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -29.530 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -514.871666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.871666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.892364 (E_RNA) where: Base-Base interactions energy: -368.222 where: short stacking energy: -136.411 Base-Backbone interact. energy: -0.015 local terms energy: -151.655438 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -495.605891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.605891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.517258 (E_RNA) where: Base-Base interactions energy: -365.641 where: short stacking energy: -144.405 Base-Backbone interact. energy: 0.016 local terms energy: -134.892140 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -485.833223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.833223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.130635 (E_RNA) where: Base-Base interactions energy: -344.621 where: short stacking energy: -131.570 Base-Backbone interact. energy: -0.542 local terms energy: -144.967644 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -499.208194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.208194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.998733 (E_RNA) where: Base-Base interactions energy: -361.786 where: short stacking energy: -141.716 Base-Backbone interact. energy: -0.144 local terms energy: -144.068728 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 6.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -465.606484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.606484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.237226 (E_RNA) where: Base-Base interactions energy: -340.483 where: short stacking energy: -116.841 Base-Backbone interact. energy: -0.407 local terms energy: -127.346989 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -30.517 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -525.496993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.496993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.826219 (E_RNA) where: Base-Base interactions energy: -385.237 where: short stacking energy: -142.191 Base-Backbone interact. energy: -0.164 local terms energy: -140.425225 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -42.713 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: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -462.458611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.458611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.267461 (E_RNA) where: Base-Base interactions energy: -342.226 where: short stacking energy: -122.489 Base-Backbone interact. energy: 0.803 local terms energy: -122.843816 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -431.161120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.161120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.491845 (E_RNA) where: Base-Base interactions energy: -314.045 where: short stacking energy: -118.552 Base-Backbone interact. energy: 2.401 local terms energy: -125.848723 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -417.500827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.500827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.996847 (E_RNA) where: Base-Base interactions energy: -305.481 where: short stacking energy: -113.688 Base-Backbone interact. energy: -0.632 local terms energy: -118.883683 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -35.150 Dist. restrs. and SS energy: 7.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -434.372618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.372618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.966679 (E_RNA) where: Base-Base interactions energy: -323.826 where: short stacking energy: -115.788 Base-Backbone interact. energy: -0.643 local terms energy: -116.326242 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -506.675178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.675178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.752553 (E_RNA) where: Base-Base interactions energy: -372.979 where: short stacking energy: -137.466 Base-Backbone interact. energy: 0.797 local terms energy: -136.570868 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -33.420 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -517.065019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.065019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.682321 (E_RNA) where: Base-Base interactions energy: -378.692 where: short stacking energy: -143.902 Base-Backbone interact. energy: -0.456 local terms energy: -141.534650 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -493.802024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.802024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.035271 (E_RNA) where: Base-Base interactions energy: -360.579 where: short stacking energy: -131.421 Base-Backbone interact. energy: -0.953 local terms energy: -138.502974 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -505.264041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.264041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.104386 (E_RNA) where: Base-Base interactions energy: -369.445 where: short stacking energy: -138.896 Base-Backbone interact. energy: -0.294 local terms energy: -148.365592 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 12.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -540.095219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.095219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.561498 (E_RNA) where: Base-Base interactions energy: -397.695 where: short stacking energy: -154.871 Base-Backbone interact. energy: -0.187 local terms energy: -142.679233 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -44.885 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: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -450.693325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.693325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.970366 (E_RNA) where: Base-Base interactions energy: -331.392 where: short stacking energy: -115.077 Base-Backbone interact. energy: -0.042 local terms energy: -122.536136 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -25.051 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: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -469.479065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.479065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.801715 (E_RNA) where: Base-Base interactions energy: -342.079 where: short stacking energy: -132.573 Base-Backbone interact. energy: -0.475 local terms energy: -130.248121 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -446.671478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.671478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.237840 (E_RNA) where: Base-Base interactions energy: -330.972 where: short stacking energy: -116.791 Base-Backbone interact. energy: 0.320 local terms energy: -121.608446 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -409.263911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.263911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.339743 (E_RNA) where: Base-Base interactions energy: -301.181 where: short stacking energy: -103.053 Base-Backbone interact. energy: -0.255 local terms energy: -116.904007 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -31.787 Dist. restrs. and SS energy: 9.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -431.486736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.486736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.200114 (E_RNA) where: Base-Base interactions energy: -326.707 where: short stacking energy: -122.478 Base-Backbone interact. energy: 1.348 local terms energy: -110.841668 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -30.547 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -512.215680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.215680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.287236 (E_RNA) where: Base-Base interactions energy: -371.964 where: short stacking energy: -139.971 Base-Backbone interact. energy: 0.159 local terms energy: -142.483016 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -507.192332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.192332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.276716 (E_RNA) where: Base-Base interactions energy: -368.030 where: short stacking energy: -144.701 Base-Backbone interact. energy: -0.351 local terms energy: -145.896500 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -39.332 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: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -512.542046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.542046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.236971 (E_RNA) where: Base-Base interactions energy: -372.094 where: short stacking energy: -128.675 Base-Backbone interact. energy: -0.126 local terms energy: -142.017569 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -40.322 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: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -550.086083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.086083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.600499 (E_RNA) where: Base-Base interactions energy: -396.864 where: short stacking energy: -150.750 Base-Backbone interact. energy: -0.231 local terms energy: -153.505334 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -489.229301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.229301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.578262 (E_RNA) where: Base-Base interactions energy: -357.543 where: short stacking energy: -126.921 Base-Backbone interact. energy: 0.479 local terms energy: -133.514216 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -485.801980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.801980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.054498 (E_RNA) where: Base-Base interactions energy: -362.876 where: short stacking energy: -130.078 Base-Backbone interact. energy: -0.317 local terms energy: -124.861415 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -7.254 tors. eta vs tors. theta energy: -42.252 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -424.838526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.838526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.969586 (E_RNA) where: Base-Base interactions energy: -320.235 where: short stacking energy: -108.784 Base-Backbone interact. energy: -0.378 local terms energy: -109.356465 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -27.293 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -437.026352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.026352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.093040 (E_RNA) where: Base-Base interactions energy: -324.226 where: short stacking energy: -114.724 Base-Backbone interact. energy: -0.659 local terms energy: -116.208550 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -432.144047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.144047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.656721 (E_RNA) where: Base-Base interactions energy: -319.955 where: short stacking energy: -117.272 Base-Backbone interact. energy: 0.849 local terms energy: -119.550600 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -30.926 Dist. restrs. and SS energy: 6.513 (S_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: 17 Temperature: 1.350000 Total energy: -444.022188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.022188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.743629 (E_RNA) where: Base-Base interactions energy: -324.195 where: short stacking energy: -122.368 Base-Backbone interact. energy: 0.035 local terms energy: -127.583821 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 7.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -505.688560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.688560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.902155 (E_RNA) where: Base-Base interactions energy: -361.236 where: short stacking energy: -137.855 Base-Backbone interact. energy: 0.747 local terms energy: -147.413168 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -512.195352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.195352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.709302 (E_RNA) where: Base-Base interactions energy: -377.358 where: short stacking energy: -140.378 Base-Backbone interact. energy: -1.199 local terms energy: -141.151761 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 7.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -564.192334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.192334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.428417 (E_RNA) where: Base-Base interactions energy: -414.126 where: short stacking energy: -157.846 Base-Backbone interact. energy: -0.139 local terms energy: -150.163908 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -45.830 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: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -520.233674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.233674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.356983 (E_RNA) where: Base-Base interactions energy: -377.312 where: short stacking energy: -139.571 Base-Backbone interact. energy: 0.699 local terms energy: -144.743789 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -37.538 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: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -483.691052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.691052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.986295 (E_RNA) where: Base-Base interactions energy: -352.257 where: short stacking energy: -126.680 Base-Backbone interact. energy: -0.258 local terms energy: -132.471136 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -37.229 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: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -520.058530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.058530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.813867 (E_RNA) where: Base-Base interactions energy: -377.364 where: short stacking energy: -138.885 Base-Backbone interact. energy: -0.002 local terms energy: -143.447989 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -45.223 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: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -446.841206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.841206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.442966 (E_RNA) where: Base-Base interactions energy: -341.434 where: short stacking energy: -118.080 Base-Backbone interact. energy: -0.560 local terms energy: -110.448597 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: 5.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -409.916765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.916765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.726486 (E_RNA) where: Base-Base interactions energy: -300.466 where: short stacking energy: -103.700 Base-Backbone interact. energy: 1.606 local terms energy: -119.867156 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -28.174 Dist. restrs. and SS energy: 8.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -436.580083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.580083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.527615 (E_RNA) where: Base-Base interactions energy: -322.270 where: short stacking energy: -110.978 Base-Backbone interact. energy: -0.615 local terms energy: -118.642610 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -30.795 Dist. restrs. and SS energy: 4.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -428.885469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.885469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.024802 (E_RNA) where: Base-Base interactions energy: -320.765 where: short stacking energy: -115.861 Base-Backbone interact. energy: -2.552 local terms energy: -110.707111 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -7.796 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -511.220932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.220932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.934916 (E_RNA) where: Base-Base interactions energy: -365.354 where: short stacking energy: -142.978 Base-Backbone interact. energy: 5.789 local terms energy: -154.370304 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -37.066 Dist. restrs. and SS energy: 2.714 (S_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: 19 Temperature: 0.950000 Total energy: -575.590368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.590368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.217730 (E_RNA) where: Base-Base interactions energy: -415.370 where: short stacking energy: -160.418 Base-Backbone interact. energy: -0.514 local terms energy: -160.334400 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -45.555 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: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -504.571338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.571338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.067532 (E_RNA) where: Base-Base interactions energy: -368.914 where: short stacking energy: -135.451 Base-Backbone interact. energy: -0.701 local terms energy: -138.452313 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -490.565706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.565706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.804685 (E_RNA) where: Base-Base interactions energy: -362.209 where: short stacking energy: -142.055 Base-Backbone interact. energy: -0.521 local terms energy: -131.074757 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -499.427284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.427284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.054844 (E_RNA) where: Base-Base interactions energy: -370.095 where: short stacking energy: -136.197 Base-Backbone interact. energy: 0.255 local terms energy: -132.215623 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: 2.628 (S_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: -548.650879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.650879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.207044 (E_RNA) where: Base-Base interactions energy: -414.778 where: short stacking energy: -157.237 Base-Backbone interact. energy: -0.119 local terms energy: -134.310224 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -46.340 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: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -439.833803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.833803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.564306 (E_RNA) where: Base-Base interactions energy: -332.719 where: short stacking energy: -135.994 Base-Backbone interact. energy: 0.028 local terms energy: -119.873789 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: 12.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -456.204307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.204307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.306209 (E_RNA) where: Base-Base interactions energy: -341.511 where: short stacking energy: -129.934 Base-Backbone interact. energy: 0.034 local terms energy: -120.829805 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -32.078 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -416.715990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.715990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.024463 (E_RNA) where: Base-Base interactions energy: -301.779 where: short stacking energy: -96.544 Base-Backbone interact. energy: -0.150 local terms energy: -123.095252 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 8.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -403.199705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.199705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.615472 (E_RNA) where: Base-Base interactions energy: -292.968 where: short stacking energy: -115.475 Base-Backbone interact. energy: -0.798 local terms energy: -116.849542 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -10.048 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 7.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -572.645406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.645406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.771597 (E_RNA) where: Base-Base interactions energy: -412.031 where: short stacking energy: -158.461 Base-Backbone interact. energy: -0.143 local terms energy: -160.597919 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -44.982 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: 20 Temperature: 0.950000 Total energy: -504.218035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.218035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.466266 (E_RNA) where: Base-Base interactions energy: -370.653 where: short stacking energy: -135.974 Base-Backbone interact. energy: -0.290 local terms energy: -136.523964 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -37.319 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: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -485.428402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.428402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.474361 (E_RNA) where: Base-Base interactions energy: -352.213 where: short stacking energy: -137.939 Base-Backbone interact. energy: -0.286 local terms energy: -140.976041 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 8.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -495.483919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.483919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.440990 (E_RNA) where: Base-Base interactions energy: -359.733 where: short stacking energy: -135.940 Base-Backbone interact. energy: -1.641 local terms energy: -139.067302 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -41.478 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -570.100651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.100651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.281863 (E_RNA) where: Base-Base interactions energy: -422.771 where: short stacking energy: -161.643 Base-Backbone interact. energy: 0.695 local terms energy: -148.205863 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -50.236 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: 20 Temperature: 1.150000 Total energy: -489.936966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.936966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.052802 (E_RNA) where: Base-Base interactions energy: -358.847 where: short stacking energy: -132.973 Base-Backbone interact. energy: 5.948 local terms energy: -139.154514 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 2.116 (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: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -463.776565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.776565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.796701 (E_RNA) where: Base-Base interactions energy: -347.786 where: short stacking energy: -125.515 Base-Backbone interact. energy: 1.912 local terms energy: -120.922555 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -466.971735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.971735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.614644 (E_RNA) where: Base-Base interactions energy: -348.824 where: short stacking energy: -123.096 Base-Backbone interact. energy: -0.387 local terms energy: -119.402952 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -33.221 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -459.622890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.622890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.754444 (E_RNA) where: Base-Base interactions energy: -339.214 where: short stacking energy: -129.932 Base-Backbone interact. energy: -0.409 local terms energy: -127.131636 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 7.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -395.267441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.267441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.989139 (E_RNA) where: Base-Base interactions energy: -290.536 where: short stacking energy: -104.346 Base-Backbone interact. energy: 0.310 local terms energy: -111.861243 where: bonds (distance) C4'-P energy: -14.299 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -26.952 Dist. restrs. and SS energy: 6.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -571.984672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.984672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.440188 (E_RNA) where: Base-Base interactions energy: -417.194 where: short stacking energy: -162.363 Base-Backbone interact. energy: -0.120 local terms energy: -155.126580 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -505.815868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.815868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.296705 (E_RNA) where: Base-Base interactions energy: -360.512 where: short stacking energy: -136.737 Base-Backbone interact. energy: -0.814 local terms energy: -148.970296 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -498.760647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.760647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.488955 (E_RNA) where: Base-Base interactions energy: -361.525 where: short stacking energy: -140.662 Base-Backbone interact. energy: -0.330 local terms energy: -145.634284 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -43.871 Dist. restrs. and SS energy: 8.728 (S_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: -576.504119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.504119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.762062 (E_RNA) where: Base-Base interactions energy: -416.887 where: short stacking energy: -160.954 Base-Backbone interact. energy: -0.001 local terms energy: -159.874228 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -502.492926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.492926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.257061 (E_RNA) where: Base-Base interactions energy: -363.592 where: short stacking energy: -135.192 Base-Backbone interact. energy: -0.786 local terms energy: -142.878673 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -488.193230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.193230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.238203 (E_RNA) where: Base-Base interactions energy: -348.645 where: short stacking energy: -132.384 Base-Backbone interact. energy: -0.527 local terms energy: -142.066262 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -465.063465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.063465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.279018 (E_RNA) where: Base-Base interactions energy: -340.754 where: short stacking energy: -120.479 Base-Backbone interact. energy: -0.192 local terms energy: -126.332993 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -465.088025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.088025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.237581 (E_RNA) where: Base-Base interactions energy: -344.275 where: short stacking energy: -127.299 Base-Backbone interact. energy: -1.196 local terms energy: -123.765804 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 4.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -452.461529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.461529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.966633 (E_RNA) where: Base-Base interactions energy: -329.467 where: short stacking energy: -130.085 Base-Backbone interact. energy: -0.203 local terms energy: -125.296439 where: bonds (distance) C4'-P energy: -10.461 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -394.058824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.058824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.204466 (E_RNA) where: Base-Base interactions energy: -288.735 where: short stacking energy: -103.625 Base-Backbone interact. energy: -0.168 local terms energy: -111.301292 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -31.289 Dist. restrs. and SS energy: 6.146 (S_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: -566.972333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.972333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.186172 (E_RNA) where: Base-Base interactions energy: -420.262 where: short stacking energy: -157.000 Base-Backbone interact. energy: -0.019 local terms energy: -146.905596 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -45.645 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: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -503.138147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.138147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.254961 (E_RNA) where: Base-Base interactions energy: -374.088 where: short stacking energy: -135.449 Base-Backbone interact. energy: -0.236 local terms energy: -133.930838 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 5.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -575.355627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.355627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.703130 (E_RNA) where: Base-Base interactions energy: -421.795 where: short stacking energy: -165.191 Base-Backbone interact. energy: -0.172 local terms energy: -153.736208 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -50.450 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: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -489.410350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.410350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.744759 (E_RNA) where: Base-Base interactions energy: -350.209 where: short stacking energy: -134.734 Base-Backbone interact. energy: -0.415 local terms energy: -147.120702 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: 8.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -496.215709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.215709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.597789 (E_RNA) where: Base-Base interactions energy: -351.639 where: short stacking energy: -124.656 Base-Backbone interact. energy: 0.468 local terms energy: -148.427152 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -491.156520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.156520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.477736 (E_RNA) where: Base-Base interactions energy: -363.870 where: short stacking energy: -138.984 Base-Backbone interact. energy: -0.742 local terms energy: -132.866087 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 6.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -470.226652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.226652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.771578 (E_RNA) where: Base-Base interactions energy: -351.004 where: short stacking energy: -132.671 Base-Backbone interact. energy: -0.074 local terms energy: -121.693573 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -447.827612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.827612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.932299 (E_RNA) where: Base-Base interactions energy: -322.687 where: short stacking energy: -119.770 Base-Backbone interact. energy: -0.854 local terms energy: -127.390823 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -469.497135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.497135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.802635 (E_RNA) where: Base-Base interactions energy: -353.519 where: short stacking energy: -133.525 Base-Backbone interact. energy: 3.824 local terms energy: -127.107324 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -40.576 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: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -384.142352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.142352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.132652 (E_RNA) where: Base-Base interactions energy: -280.813 where: short stacking energy: -107.157 Base-Backbone interact. energy: -0.402 local terms energy: -113.917484 where: bonds (distance) C4'-P energy: -7.056 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -34.445 Dist. restrs. and SS energy: 10.990 (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: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -571.969340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.969340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.134288 (E_RNA) where: Base-Base interactions energy: -415.417 where: short stacking energy: -156.607 Base-Backbone interact. energy: -0.072 local terms energy: -156.645364 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -582.670741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.670741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.912964 (E_RNA) where: Base-Base interactions energy: -417.657 where: short stacking energy: -166.653 Base-Backbone interact. energy: -0.000 local terms energy: -165.255738 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -52.131 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -511.937812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.937812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.755958 (E_RNA) where: Base-Base interactions energy: -374.320 where: short stacking energy: -147.122 Base-Backbone interact. energy: 0.671 local terms energy: -142.106319 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -505.216808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.216808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.046379 (E_RNA) where: Base-Base interactions energy: -371.912 where: short stacking energy: -132.139 Base-Backbone interact. energy: -0.436 local terms energy: -136.698460 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -496.293198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.293198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.981907 (E_RNA) where: Base-Base interactions energy: -368.419 where: short stacking energy: -132.376 Base-Backbone interact. energy: -1.113 local terms energy: -129.450252 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -483.350349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.350349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.692705 (E_RNA) where: Base-Base interactions energy: -364.386 where: short stacking energy: -131.211 Base-Backbone interact. energy: 5.945 local terms energy: -126.606588 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -464.385078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.385078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.755973 (E_RNA) where: Base-Base interactions energy: -343.661 where: short stacking energy: -126.325 Base-Backbone interact. energy: -1.057 local terms energy: -125.037190 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -488.902678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.902678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.614471 (E_RNA) where: Base-Base interactions energy: -364.354 where: short stacking energy: -126.780 Base-Backbone interact. energy: 0.168 local terms energy: -127.428035 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -430.135468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.135468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.034426 (E_RNA) where: Base-Base interactions energy: -316.500 where: short stacking energy: -113.773 Base-Backbone interact. energy: 0.366 local terms energy: -117.901246 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -397.954280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.954280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.737907 (E_RNA) where: Base-Base interactions energy: -292.919 where: short stacking energy: -109.125 Base-Backbone interact. energy: -0.047 local terms energy: -109.772131 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -25.581 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -593.996903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.996903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.201300 (E_RNA) where: Base-Base interactions energy: -422.725 where: short stacking energy: -165.169 Base-Backbone interact. energy: -0.001 local terms energy: -171.474887 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -53.013 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -574.767044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.767044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.999479 (E_RNA) where: Base-Base interactions energy: -422.009 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.032 local terms energy: -152.958639 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -43.935 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: 24 Temperature: 1.000000 Total energy: -518.178027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.178027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.600950 (E_RNA) where: Base-Base interactions energy: -368.860 where: short stacking energy: -133.398 Base-Backbone interact. energy: -0.812 local terms energy: -149.928869 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -501.431609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.431609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.509900 (E_RNA) where: Base-Base interactions energy: -369.149 where: short stacking energy: -138.732 Base-Backbone interact. energy: 0.210 local terms energy: -134.571029 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -501.417538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.417538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.667380 (E_RNA) where: Base-Base interactions energy: -352.881 where: short stacking energy: -125.832 Base-Backbone interact. energy: -0.606 local terms energy: -150.180465 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -35.387 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -483.051398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.051398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.160370 (E_RNA) where: Base-Base interactions energy: -358.485 where: short stacking energy: -133.590 Base-Backbone interact. energy: -1.223 local terms energy: -128.453181 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -500.315495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.315495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.813779 (E_RNA) where: Base-Base interactions energy: -370.505 where: short stacking energy: -145.055 Base-Backbone interact. energy: -0.005 local terms energy: -130.304417 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -460.702954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.702954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.248005 (E_RNA) where: Base-Base interactions energy: -320.649 where: short stacking energy: -121.404 Base-Backbone interact. energy: -0.657 local terms energy: -143.942153 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 4.545 (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: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -427.196376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.196376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.026975 (E_RNA) where: Base-Base interactions energy: -317.780 where: short stacking energy: -123.558 Base-Backbone interact. energy: -1.179 local terms energy: -115.067710 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -31.865 Dist. restrs. and SS energy: 6.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -369.513981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.513981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.000174 (E_RNA) where: Base-Base interactions energy: -285.629 where: short stacking energy: -103.201 Base-Backbone interact. energy: 2.675 local terms energy: -97.046179 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -24.409 Dist. restrs. and SS energy: 10.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -594.626524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.626524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.760678 (E_RNA) where: Base-Base interactions energy: -422.829 where: short stacking energy: -158.889 Base-Backbone interact. energy: -0.613 local terms energy: -171.319164 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -52.874 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -528.333750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.333750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.249188 (E_RNA) where: Base-Base interactions energy: -391.035 where: short stacking energy: -144.563 Base-Backbone interact. energy: 0.446 local terms energy: -139.660123 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -566.092930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.092930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.335050 (E_RNA) where: Base-Base interactions energy: -410.125 where: short stacking energy: -153.520 Base-Backbone interact. energy: -0.132 local terms energy: -156.077367 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -47.560 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: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -506.999374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.999374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.856129 (E_RNA) where: Base-Base interactions energy: -365.513 where: short stacking energy: -132.333 Base-Backbone interact. energy: -1.634 local terms energy: -140.855433 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -498.214622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.214622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.136619 (E_RNA) where: Base-Base interactions energy: -379.671 where: short stacking energy: -141.462 Base-Backbone interact. energy: 2.634 local terms energy: -126.100166 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -532.148855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.148855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.916712 (E_RNA) where: Base-Base interactions energy: -393.408 where: short stacking energy: -157.975 Base-Backbone interact. energy: -0.135 local terms energy: -140.373843 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -467.641916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.641916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.093684 (E_RNA) where: Base-Base interactions energy: -342.688 where: short stacking energy: -125.506 Base-Backbone interact. energy: 0.538 local terms energy: -134.943913 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 9.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -456.751218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.751218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.340271 (E_RNA) where: Base-Base interactions energy: -346.878 where: short stacking energy: -122.730 Base-Backbone interact. energy: 1.586 local terms energy: -118.048167 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -450.173102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.173102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.247076 (E_RNA) where: Base-Base interactions energy: -319.322 where: short stacking energy: -120.444 Base-Backbone interact. energy: -0.706 local terms energy: -138.219613 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 8.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -354.349358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.349358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.826859 (E_RNA) where: Base-Base interactions energy: -265.469 where: short stacking energy: -94.926 Base-Backbone interact. energy: 0.462 local terms energy: -98.819742 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -25.099 Dist. restrs. and SS energy: 9.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -595.901859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.901859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.101159 (E_RNA) where: Base-Base interactions energy: -430.287 where: short stacking energy: -170.095 Base-Backbone interact. energy: -0.000 local terms energy: -165.814019 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -53.175 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -534.422695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.422695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.053693 (E_RNA) where: Base-Base interactions energy: -393.157 where: short stacking energy: -142.500 Base-Backbone interact. energy: -0.757 local terms energy: -144.140603 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -562.974690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.974690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.271530 (E_RNA) where: Base-Base interactions energy: -421.250 where: short stacking energy: -159.652 Base-Backbone interact. energy: -0.003 local terms energy: -142.019405 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -44.192 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -500.854566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.854566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.928555 (E_RNA) where: Base-Base interactions energy: -360.363 where: short stacking energy: -133.077 Base-Backbone interact. energy: 0.615 local terms energy: -142.180945 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -32.962 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -554.568410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.568410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.774509 (E_RNA) where: Base-Base interactions energy: -413.587 where: short stacking energy: -156.326 Base-Backbone interact. energy: -0.003 local terms energy: -141.184176 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -46.477 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: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -489.379308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.379308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.816769 (E_RNA) where: Base-Base interactions energy: -360.163 where: short stacking energy: -128.260 Base-Backbone interact. energy: 0.280 local terms energy: -131.934065 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -478.154693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.154693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.207661 (E_RNA) where: Base-Base interactions energy: -350.242 where: short stacking energy: -134.239 Base-Backbone interact. energy: -0.563 local terms energy: -132.402674 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -472.313784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.313784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.694170 (E_RNA) where: Base-Base interactions energy: -349.626 where: short stacking energy: -136.486 Base-Backbone interact. energy: -0.537 local terms energy: -125.531637 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 3.380 (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: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -467.100641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.100641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.622055 (E_RNA) where: Base-Base interactions energy: -340.391 where: short stacking energy: -126.638 Base-Backbone interact. energy: 1.687 local terms energy: -131.918019 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 3.521 (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: 26 Temperature: 1.350000 Total energy: -341.346010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.346010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.077328 (E_RNA) where: Base-Base interactions energy: -246.588 where: short stacking energy: -99.333 Base-Backbone interact. energy: -0.851 local terms energy: -105.638444 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -18.614 Dist. restrs. and SS energy: 11.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -589.644991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.644991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.850280 (E_RNA) where: Base-Base interactions energy: -425.489 where: short stacking energy: -169.465 Base-Backbone interact. energy: -0.003 local terms energy: -164.358521 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -570.005046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.005046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.221073 (E_RNA) where: Base-Base interactions energy: -408.360 where: short stacking energy: -160.593 Base-Backbone interact. energy: -0.012 local terms energy: -161.848567 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -535.222501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.222501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.102614 (E_RNA) where: Base-Base interactions energy: -383.652 where: short stacking energy: -138.182 Base-Backbone interact. energy: -1.382 local terms energy: -153.069234 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -43.027 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -567.578961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.578961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.020413 (E_RNA) where: Base-Base interactions energy: -414.808 where: short stacking energy: -161.898 Base-Backbone interact. energy: -0.164 local terms energy: -153.048338 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -48.899 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: 27 Temperature: 1.100000 Total energy: -494.654242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.654242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.955089 (E_RNA) where: Base-Base interactions energy: -362.653 where: short stacking energy: -138.258 Base-Backbone interact. energy: 1.018 local terms energy: -135.319927 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -37.335 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: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -484.710764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.710764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.545416 (E_RNA) where: Base-Base interactions energy: -356.747 where: short stacking energy: -135.827 Base-Backbone interact. energy: -1.682 local terms energy: -135.115759 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 8.835 (S_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: 27 Temperature: 1.200000 Total energy: -476.297454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.297454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.566140 (E_RNA) where: Base-Base interactions energy: -351.084 where: short stacking energy: -125.930 Base-Backbone interact. energy: 1.573 local terms energy: -129.054981 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -453.206181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.206181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.293562 (E_RNA) where: Base-Base interactions energy: -337.084 where: short stacking energy: -127.281 Base-Backbone interact. energy: -0.110 local terms energy: -127.099642 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 11.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -465.680336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.680336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.850693 (E_RNA) where: Base-Base interactions energy: -338.607 where: short stacking energy: -127.703 Base-Backbone interact. energy: -1.308 local terms energy: -130.936508 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -340.484712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.484712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.335920 (E_RNA) where: Base-Base interactions energy: -247.768 where: short stacking energy: -93.734 Base-Backbone interact. energy: 0.504 local terms energy: -102.071358 where: bonds (distance) C4'-P energy: -6.508 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -23.843 Dist. restrs. and SS energy: 8.851 (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: 28 Temperature: 0.900000 Total energy: -594.295693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.295693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.707144 (E_RNA) where: Base-Base interactions energy: -434.365 where: short stacking energy: -169.395 Base-Backbone interact. energy: -0.000 local terms energy: -160.342110 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -52.430 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -563.242427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.242427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.369153 (E_RNA) where: Base-Base interactions energy: -406.210 where: short stacking energy: -149.395 Base-Backbone interact. energy: -0.484 local terms energy: -156.675510 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -46.456 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: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -573.157589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.157589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.384268 (E_RNA) where: Base-Base interactions energy: -415.740 where: short stacking energy: -161.326 Base-Backbone interact. energy: -0.001 local terms energy: -157.642820 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -539.754618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.754618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.092999 (E_RNA) where: Base-Base interactions energy: -389.023 where: short stacking energy: -147.595 Base-Backbone interact. energy: -1.305 local terms energy: -150.764637 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -512.682448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.682448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.342258 (E_RNA) where: Base-Base interactions energy: -383.299 where: short stacking energy: -141.165 Base-Backbone interact. energy: 2.032 local terms energy: -132.074934 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -494.884795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.884795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.426797 (E_RNA) where: Base-Base interactions energy: -365.648 where: short stacking energy: -133.796 Base-Backbone interact. energy: -0.821 local terms energy: -129.958172 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -37.313 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: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -471.000411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.000411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.859717 (E_RNA) where: Base-Base interactions energy: -350.186 where: short stacking energy: -128.983 Base-Backbone interact. energy: -0.114 local terms energy: -127.559813 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -40.839 Dist. restrs. and SS energy: 6.859 (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: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -474.807587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.807587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.315505 (E_RNA) where: Base-Base interactions energy: -344.906 where: short stacking energy: -126.860 Base-Backbone interact. energy: 0.592 local terms energy: -134.000882 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -463.834276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.834276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.943071 (E_RNA) where: Base-Base interactions energy: -334.837 where: short stacking energy: -125.035 Base-Backbone interact. energy: -0.684 local terms energy: -134.422038 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -347.204785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.204785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.284606 (E_RNA) where: Base-Base interactions energy: -256.067 where: short stacking energy: -89.911 Base-Backbone interact. energy: 1.414 local terms energy: -101.631176 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -18.930 Dist. restrs. and SS energy: 9.080 (S_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: -588.242224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.242224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.419650 (E_RNA) where: Base-Base interactions energy: -421.533 where: short stacking energy: -167.277 Base-Backbone interact. energy: -0.000 local terms energy: -166.886653 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -582.146372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.146372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.292654 (E_RNA) where: Base-Base interactions energy: -423.420 where: short stacking energy: -165.474 Base-Backbone interact. energy: -0.021 local terms energy: -158.852186 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -50.436 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: 29 Temperature: 1.000000 Total energy: -551.495154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.495154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.743301 (E_RNA) where: Base-Base interactions energy: -403.931 where: short stacking energy: -150.911 Base-Backbone interact. energy: -0.072 local terms energy: -147.739771 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -43.755 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -531.863376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.863376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.901110 (E_RNA) where: Base-Base interactions energy: -379.838 where: short stacking energy: -137.823 Base-Backbone interact. energy: -1.031 local terms energy: -153.032170 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -510.171189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.171189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.055419 (E_RNA) where: Base-Base interactions energy: -377.354 where: short stacking energy: -136.961 Base-Backbone interact. energy: -0.088 local terms energy: -133.613122 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -39.481 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: 29 Temperature: 1.150000 Total energy: -476.402192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.402192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.721859 (E_RNA) where: Base-Base interactions energy: -345.939 where: short stacking energy: -137.403 Base-Backbone interact. energy: -0.223 local terms energy: -135.559552 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 5.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -481.696222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.696222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.565237 (E_RNA) where: Base-Base interactions energy: -356.458 where: short stacking energy: -137.857 Base-Backbone interact. energy: -0.350 local terms energy: -129.757673 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 4.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -473.901757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.901757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.354349 (E_RNA) where: Base-Base interactions energy: -344.949 where: short stacking energy: -126.981 Base-Backbone interact. energy: -0.866 local terms energy: -130.539463 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -473.904194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.904194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.048785 (E_RNA) where: Base-Base interactions energy: -342.377 where: short stacking energy: -123.192 Base-Backbone interact. energy: -1.409 local terms energy: -133.262480 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -38.734 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: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -331.659476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.659476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.395397 (E_RNA) where: Base-Base interactions energy: -233.757 where: short stacking energy: -84.342 Base-Backbone interact. energy: -0.876 local terms energy: -103.762530 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -21.888 Dist. restrs. and SS energy: 6.736 (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: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -594.684970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.684970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.868969 (E_RNA) where: Base-Base interactions energy: -428.271 where: short stacking energy: -165.569 Base-Backbone interact. energy: -0.240 local terms energy: -166.358723 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -52.877 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -584.607045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.607045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.180014 (E_RNA) where: Base-Base interactions energy: -421.784 where: short stacking energy: -164.033 Base-Backbone interact. energy: -0.001 local terms energy: -163.394321 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -550.073430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.073430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.347665 (E_RNA) where: Base-Base interactions energy: -411.787 where: short stacking energy: -159.929 Base-Backbone interact. energy: -0.051 local terms energy: -138.509831 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -43.603 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -526.270557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.270557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.603523 (E_RNA) where: Base-Base interactions energy: -381.702 where: short stacking energy: -141.838 Base-Backbone interact. energy: -0.844 local terms energy: -145.057967 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -42.458 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: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -512.654686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.654686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.298771 (E_RNA) where: Base-Base interactions energy: -370.605 where: short stacking energy: -143.738 Base-Backbone interact. energy: -0.173 local terms energy: -144.521254 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -479.921265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.921265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.133125 (E_RNA) where: Base-Base interactions energy: -347.577 where: short stacking energy: -121.957 Base-Backbone interact. energy: -0.272 local terms energy: -134.283812 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: 2.212 (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: 30 Temperature: 1.200000 Total energy: -493.446380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.446380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.180232 (E_RNA) where: Base-Base interactions energy: -369.243 where: short stacking energy: -138.081 Base-Backbone interact. energy: -1.255 local terms energy: -123.922454 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -456.624251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.624251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.818680 (E_RNA) where: Base-Base interactions energy: -334.060 where: short stacking energy: -119.622 Base-Backbone interact. energy: 2.455 local terms energy: -129.213441 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 4.194 (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: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -478.478012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.478012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.230732 (E_RNA) where: Base-Base interactions energy: -349.785 where: short stacking energy: -135.688 Base-Backbone interact. energy: -0.936 local terms energy: -129.509209 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -371.159584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.159584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.228715 (E_RNA) where: Base-Base interactions energy: -270.257 where: short stacking energy: -102.136 Base-Backbone interact. energy: 1.931 local terms energy: -111.902532 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -21.968 Dist. restrs. and SS energy: 9.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -586.277848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.277848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.654383 (E_RNA) where: Base-Base interactions energy: -423.660 where: short stacking energy: -166.554 Base-Backbone interact. energy: -0.001 local terms energy: -162.993595 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -580.048651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.048651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.242378 (E_RNA) where: Base-Base interactions energy: -415.150 where: short stacking energy: -158.107 Base-Backbone interact. energy: -0.069 local terms energy: -165.023429 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -577.385579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.385579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.648217 (E_RNA) where: Base-Base interactions energy: -427.474 where: short stacking energy: -166.363 Base-Backbone interact. energy: -0.001 local terms energy: -150.172922 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -505.319305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.319305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.776187 (E_RNA) where: Base-Base interactions energy: -370.305 where: short stacking energy: -131.013 Base-Backbone interact. energy: -0.032 local terms energy: -135.439387 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -36.479 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: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -525.109931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.109931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.663246 (E_RNA) where: Base-Base interactions energy: -387.893 where: short stacking energy: -143.081 Base-Backbone interact. energy: 0.380 local terms energy: -140.150318 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -503.152142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.152142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.256179 (E_RNA) where: Base-Base interactions energy: -364.677 where: short stacking energy: -137.997 Base-Backbone interact. energy: -0.686 local terms energy: -139.893231 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -42.682 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: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -451.844767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.844767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.412071 (E_RNA) where: Base-Base interactions energy: -336.960 where: short stacking energy: -113.713 Base-Backbone interact. energy: -0.221 local terms energy: -117.230274 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -492.268787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.268787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.194537 (E_RNA) where: Base-Base interactions energy: -367.601 where: short stacking energy: -139.541 Base-Backbone interact. energy: -0.413 local terms energy: -128.181130 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -455.670431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.670431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.503530 (E_RNA) where: Base-Base interactions energy: -335.845 where: short stacking energy: -122.767 Base-Backbone interact. energy: -0.123 local terms energy: -122.535336 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -35.278 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -343.026211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.026211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.472222 (E_RNA) where: Base-Base interactions energy: -253.965 where: short stacking energy: -94.318 Base-Backbone interact. energy: 0.805 local terms energy: -101.311649 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -23.952 Dist. restrs. and SS energy: 11.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -604.108301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.108301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.233521 (E_RNA) where: Base-Base interactions energy: -434.480 where: short stacking energy: -169.859 Base-Backbone interact. energy: -0.002 local terms energy: -169.751569 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -51.646 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: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -565.663997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.663997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.435456 (E_RNA) where: Base-Base interactions energy: -409.645 where: short stacking energy: -156.298 Base-Backbone interact. energy: -0.013 local terms energy: -156.777455 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -45.657 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: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -580.676252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.676252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.826872 (E_RNA) where: Base-Base interactions energy: -421.115 where: short stacking energy: -161.409 Base-Backbone interact. energy: -0.001 local terms energy: -159.711150 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -518.673960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.673960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.903364 (E_RNA) where: Base-Base interactions energy: -371.930 where: short stacking energy: -130.882 Base-Backbone interact. energy: -0.184 local terms energy: -146.789125 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -517.550019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.550019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.740517 (E_RNA) where: Base-Base interactions energy: -379.669 where: short stacking energy: -140.648 Base-Backbone interact. energy: -0.096 local terms energy: -137.975480 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -43.755 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: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -513.495424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.495424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.105504 (E_RNA) where: Base-Base interactions energy: -384.706 where: short stacking energy: -151.900 Base-Backbone interact. energy: -0.409 local terms energy: -129.377071 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -499.061232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.061232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.164986 (E_RNA) where: Base-Base interactions energy: -366.340 where: short stacking energy: -134.920 Base-Backbone interact. energy: -0.520 local terms energy: -135.304342 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -446.259411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.259411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.024319 (E_RNA) where: Base-Base interactions energy: -314.837 where: short stacking energy: -121.913 Base-Backbone interact. energy: -0.158 local terms energy: -138.028912 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 6.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -451.818911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.818911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.141684 (E_RNA) where: Base-Base interactions energy: -329.273 where: short stacking energy: -119.364 Base-Backbone interact. energy: -0.076 local terms energy: -126.792810 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -296.841047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.841047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.445548 (E_RNA) where: Base-Base interactions energy: -211.379 where: short stacking energy: -68.656 Base-Backbone interact. energy: -1.004 local terms energy: -93.062940 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -14.579 Dist. restrs. and SS energy: 8.605 (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: 33 Temperature: 0.900000 Total energy: -594.641719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.641719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.793595 (E_RNA) where: Base-Base interactions energy: -431.285 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.001 local terms energy: -163.507252 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -49.996 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: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -588.539574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.539574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.700986 (E_RNA) where: Base-Base interactions energy: -421.219 where: short stacking energy: -161.447 Base-Backbone interact. energy: -0.000 local terms energy: -167.481839 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -47.671 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: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -560.610440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.610440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.925564 (E_RNA) where: Base-Base interactions energy: -405.302 where: short stacking energy: -153.591 Base-Backbone interact. energy: 1.183 local terms energy: -156.805883 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -518.643423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.643423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.937652 (E_RNA) where: Base-Base interactions energy: -377.462 where: short stacking energy: -140.273 Base-Backbone interact. energy: 0.306 local terms energy: -141.781964 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -38.581 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: 33 Temperature: 1.100000 Total energy: -511.972941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.972941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.517735 (E_RNA) where: Base-Base interactions energy: -374.889 where: short stacking energy: -140.889 Base-Backbone interact. energy: 1.390 local terms energy: -144.018153 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 5.545 (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: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -533.131738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.131738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.495617 (E_RNA) where: Base-Base interactions energy: -392.090 where: short stacking energy: -149.834 Base-Backbone interact. energy: -0.111 local terms energy: -141.295045 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -504.524870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.524870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.150057 (E_RNA) where: Base-Base interactions energy: -364.929 where: short stacking energy: -141.492 Base-Backbone interact. energy: -0.638 local terms energy: -142.582355 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -451.785146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.785146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.483375 (E_RNA) where: Base-Base interactions energy: -327.868 where: short stacking energy: -115.802 Base-Backbone interact. energy: -0.212 local terms energy: -125.403058 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -30.458 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -432.003210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.003210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.561717 (E_RNA) where: Base-Base interactions energy: -298.935 where: short stacking energy: -116.382 Base-Backbone interact. energy: 0.520 local terms energy: -140.146270 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -35.356 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: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -319.697826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.697826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.858764 (E_RNA) where: Base-Base interactions energy: -247.381 where: short stacking energy: -75.300 Base-Backbone interact. energy: 3.906 local terms energy: -93.383881 where: bonds (distance) C4'-P energy: -12.022 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -15.665 Dist. restrs. and SS energy: 17.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -596.720548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.720548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.935959 (E_RNA) where: Base-Base interactions energy: -425.170 where: short stacking energy: -169.874 Base-Backbone interact. energy: -0.156 local terms energy: -171.609922 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -584.097690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.097690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.396325 (E_RNA) where: Base-Base interactions energy: -424.006 where: short stacking energy: -168.062 Base-Backbone interact. energy: -0.001 local terms energy: -160.389509 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -51.126 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: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -561.123862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.123862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.318436 (E_RNA) where: Base-Base interactions energy: -409.475 where: short stacking energy: -154.294 Base-Backbone interact. energy: -0.629 local terms energy: -151.214833 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -519.215136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.215136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.319487 (E_RNA) where: Base-Base interactions energy: -374.128 where: short stacking energy: -137.775 Base-Backbone interact. energy: -0.785 local terms energy: -145.407324 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -538.391874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.391874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.942935 (E_RNA) where: Base-Base interactions energy: -393.104 where: short stacking energy: -147.823 Base-Backbone interact. energy: -0.331 local terms energy: -145.507457 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -42.208 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: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -509.454136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.454136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.664411 (E_RNA) where: Base-Base interactions energy: -378.985 where: short stacking energy: -138.273 Base-Backbone interact. energy: 3.265 local terms energy: -134.944342 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -36.900 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: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -496.868577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.868577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.859091 (E_RNA) where: Base-Base interactions energy: -373.388 where: short stacking energy: -141.769 Base-Backbone interact. energy: 0.407 local terms energy: -128.878325 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -455.344876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.344876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.231885 (E_RNA) where: Base-Base interactions energy: -329.838 where: short stacking energy: -125.458 Base-Backbone interact. energy: -0.219 local terms energy: -129.174492 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -419.999978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.999978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.551100 (E_RNA) where: Base-Base interactions energy: -311.984 where: short stacking energy: -113.008 Base-Backbone interact. energy: 1.615 local terms energy: -117.181908 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -34.069 Dist. restrs. and SS energy: 7.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -338.377022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.377022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.734602 (E_RNA) where: Base-Base interactions energy: -243.946 where: short stacking energy: -90.537 Base-Backbone interact. energy: 0.660 local terms energy: -107.448975 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -22.340 Dist. restrs. and SS energy: 12.358 (S_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: -593.589406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.589406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.760831 (E_RNA) where: Base-Base interactions energy: -428.806 where: short stacking energy: -166.444 Base-Backbone interact. energy: -0.009 local terms energy: -164.946140 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -581.569736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.569736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.699195 (E_RNA) where: Base-Base interactions energy: -422.746 where: short stacking energy: -163.260 Base-Backbone interact. energy: -0.026 local terms energy: -158.927493 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -51.427 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: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -576.129542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.129542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.260447 (E_RNA) where: Base-Base interactions energy: -413.676 where: short stacking energy: -153.058 Base-Backbone interact. energy: -0.002 local terms energy: -162.582468 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -519.028398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.028398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.897853 (E_RNA) where: Base-Base interactions energy: -390.186 where: short stacking energy: -136.992 Base-Backbone interact. energy: 6.070 local terms energy: -135.781831 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -543.206617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.206617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.684896 (E_RNA) where: Base-Base interactions energy: -399.361 where: short stacking energy: -148.705 Base-Backbone interact. energy: -0.244 local terms energy: -144.080082 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -42.630 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -530.988809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.988809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.301538 (E_RNA) where: Base-Base interactions energy: -400.105 where: short stacking energy: -152.594 Base-Backbone interact. energy: -0.988 local terms energy: -130.209077 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -43.532 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: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -504.540867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.540867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.751483 (E_RNA) where: Base-Base interactions energy: -364.489 where: short stacking energy: -130.798 Base-Backbone interact. energy: -0.200 local terms energy: -141.062733 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -451.311222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.311222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.694731 (E_RNA) where: Base-Base interactions energy: -322.549 where: short stacking energy: -121.265 Base-Backbone interact. energy: -0.163 local terms energy: -134.982482 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -437.357673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.357673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.481252 (E_RNA) where: Base-Base interactions energy: -321.589 where: short stacking energy: -115.851 Base-Backbone interact. energy: 0.203 local terms energy: -122.095683 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -31.647 Dist. restrs. and SS energy: 6.124 (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: 35 Temperature: 1.350000 Total energy: -342.110142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.110142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.809304 (E_RNA) where: Base-Base interactions energy: -242.440 where: short stacking energy: -93.052 Base-Backbone interact. energy: 0.151 local terms energy: -110.520815 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -22.250 Dist. restrs. and SS energy: 10.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -583.863330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.863330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.220565 (E_RNA) where: Base-Base interactions energy: -426.661 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.502 local terms energy: -157.057679 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -50.229 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: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -583.912248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.912248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.533781 (E_RNA) where: Base-Base interactions energy: -424.215 where: short stacking energy: -163.604 Base-Backbone interact. energy: -0.001 local terms energy: -160.317417 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -565.542436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.542436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.799824 (E_RNA) where: Base-Base interactions energy: -410.511 where: short stacking energy: -148.598 Base-Backbone interact. energy: -0.159 local terms energy: -155.130323 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -44.867 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: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -520.108181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.108181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.948148 (E_RNA) where: Base-Base interactions energy: -379.462 where: short stacking energy: -145.107 Base-Backbone interact. energy: -0.385 local terms energy: -141.101071 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -36.697 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -543.880671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.880671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.225073 (E_RNA) where: Base-Base interactions energy: -394.858 where: short stacking energy: -152.246 Base-Backbone interact. energy: -1.115 local terms energy: -148.252223 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -46.246 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: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -534.224898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.224898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.405220 (E_RNA) where: Base-Base interactions energy: -389.864 where: short stacking energy: -144.236 Base-Backbone interact. energy: -0.351 local terms energy: -144.190072 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -481.253287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.253287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.057535 (E_RNA) where: Base-Base interactions energy: -350.410 where: short stacking energy: -133.863 Base-Backbone interact. energy: -0.599 local terms energy: -135.048884 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 4.804 (S_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: 36 Temperature: 1.250000 Total energy: -436.685417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.685417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.737880 (E_RNA) where: Base-Base interactions energy: -318.954 where: short stacking energy: -108.359 Base-Backbone interact. energy: 0.352 local terms energy: -121.136379 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -429.613190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.613190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.991508 (E_RNA) where: Base-Base interactions energy: -300.961 where: short stacking energy: -110.328 Base-Backbone interact. energy: -2.761 local terms energy: -130.269339 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -32.287 Dist. restrs. and SS energy: 4.378 (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: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -350.709814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.709814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.136481 (E_RNA) where: Base-Base interactions energy: -251.195 where: short stacking energy: -78.069 Base-Backbone interact. energy: 2.823 local terms energy: -110.764363 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -24.605 Dist. restrs. and SS energy: 8.427 (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: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -581.601531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.601531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.202736 (E_RNA) where: Base-Base interactions energy: -421.768 where: short stacking energy: -167.019 Base-Backbone interact. energy: -0.001 local terms energy: -160.433231 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -587.256072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.256072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.508128 (E_RNA) where: Base-Base interactions energy: -423.850 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.000 local terms energy: -163.657836 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -566.907986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.907986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.057291 (E_RNA) where: Base-Base interactions energy: -405.309 where: short stacking energy: -153.383 Base-Backbone interact. energy: -0.008 local terms energy: -161.740975 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -47.223 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: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -547.939015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.939015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.554432 (E_RNA) where: Base-Base interactions energy: -401.827 where: short stacking energy: -154.715 Base-Backbone interact. energy: -1.977 local terms energy: -144.750767 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -46.043 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: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -502.966832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.966832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.994859 (E_RNA) where: Base-Base interactions energy: -360.707 where: short stacking energy: -134.844 Base-Backbone interact. energy: -1.083 local terms energy: -142.205538 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -39.491 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: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -532.055262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.055262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.577949 (E_RNA) where: Base-Base interactions energy: -390.156 where: short stacking energy: -148.683 Base-Backbone interact. energy: -1.117 local terms energy: -141.304875 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -45.629 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: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -490.816964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.816964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.612750 (E_RNA) where: Base-Base interactions energy: -365.022 where: short stacking energy: -134.155 Base-Backbone interact. energy: 1.800 local terms energy: -130.391094 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -38.809 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: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -453.004577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.004577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.527384 (E_RNA) where: Base-Base interactions energy: -346.835 where: short stacking energy: -119.733 Base-Backbone interact. energy: -0.092 local terms energy: -110.600605 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -31.241 Dist. restrs. and SS energy: 4.523 (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: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -441.531914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.531914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.746894 (E_RNA) where: Base-Base interactions energy: -332.700 where: short stacking energy: -122.414 Base-Backbone interact. energy: 0.576 local terms energy: -114.623607 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -34.386 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -368.979227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.979227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.024114 (E_RNA) where: Base-Base interactions energy: -256.903 where: short stacking energy: -85.277 Base-Backbone interact. energy: -0.076 local terms energy: -117.045713 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -25.659 Dist. restrs. and SS energy: 5.045 (S_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: -593.578537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.578537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.023972 (E_RNA) where: Base-Base interactions energy: -427.642 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.001 local terms energy: -166.381040 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -50.547 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: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -585.761797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.761797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.001151 (E_RNA) where: Base-Base interactions energy: -414.617 where: short stacking energy: -160.713 Base-Backbone interact. energy: -0.004 local terms energy: -171.380663 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -52.666 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: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -562.327335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.327335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.620369 (E_RNA) where: Base-Base interactions energy: -405.125 where: short stacking energy: -153.058 Base-Backbone interact. energy: -0.422 local terms energy: -157.072951 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -48.117 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: 38 Temperature: 1.050000 Total energy: -544.849404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.849404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.016222 (E_RNA) where: Base-Base interactions energy: -402.615 where: short stacking energy: -149.990 Base-Backbone interact. energy: -0.295 local terms energy: -142.105618 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -41.836 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -547.556904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.556904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.331399 (E_RNA) where: Base-Base interactions energy: -401.452 where: short stacking energy: -149.928 Base-Backbone interact. energy: -0.368 local terms energy: -147.860435 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -41.021 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -508.537222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.537222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.216690 (E_RNA) where: Base-Base interactions energy: -363.860 where: short stacking energy: -133.482 Base-Backbone interact. energy: -1.080 local terms energy: -145.276783 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -449.589052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.589052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.008957 (E_RNA) where: Base-Base interactions energy: -329.892 where: short stacking energy: -114.571 Base-Backbone interact. energy: 0.058 local terms energy: -121.175016 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -36.729 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: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -485.810087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.810087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.580045 (E_RNA) where: Base-Base interactions energy: -347.852 where: short stacking energy: -122.812 Base-Backbone interact. energy: 0.936 local terms energy: -139.664067 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -377.380987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.380987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.699238 (E_RNA) where: Base-Base interactions energy: -290.505 where: short stacking energy: -97.499 Base-Backbone interact. energy: 1.484 local terms energy: -91.678190 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -18.377 Dist. restrs. and SS energy: 3.318 (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: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -431.261653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.261653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.605544 (E_RNA) where: Base-Base interactions energy: -312.225 where: short stacking energy: -116.067 Base-Backbone interact. energy: -0.085 local terms energy: -121.295822 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -34.733 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -592.556896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.556896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.782555 (E_RNA) where: Base-Base interactions energy: -425.299 where: short stacking energy: -166.183 Base-Backbone interact. energy: -0.002 local terms energy: -167.480910 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -52.884 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -576.462347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.462347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.796317 (E_RNA) where: Base-Base interactions energy: -415.011 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.634 local terms energy: -161.151976 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -576.123753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.123753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.655718 (E_RNA) where: Base-Base interactions energy: -413.713 where: short stacking energy: -159.310 Base-Backbone interact. energy: -0.001 local terms energy: -162.941725 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -544.943808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.943808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.226139 (E_RNA) where: Base-Base interactions energy: -409.861 where: short stacking energy: -153.413 Base-Backbone interact. energy: -0.852 local terms energy: -134.687484 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -43.882 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -545.078410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.078410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.372125 (E_RNA) where: Base-Base interactions energy: -404.424 where: short stacking energy: -152.531 Base-Backbone interact. energy: -0.354 local terms energy: -140.594321 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -42.357 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: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -516.433013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.433013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.373007 (E_RNA) where: Base-Base interactions energy: -384.174 where: short stacking energy: -147.230 Base-Backbone interact. energy: -0.418 local terms energy: -132.780229 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -451.156019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.156019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.641497 (E_RNA) where: Base-Base interactions energy: -327.131 where: short stacking energy: -126.974 Base-Backbone interact. energy: 0.702 local terms energy: -128.212674 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -31.338 Dist. restrs. and SS energy: 3.485 (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: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -497.895876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.895876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.675578 (E_RNA) where: Base-Base interactions energy: -365.980 where: short stacking energy: -134.704 Base-Backbone interact. energy: -0.184 local terms energy: -134.511693 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -375.441155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.441155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.093951 (E_RNA) where: Base-Base interactions energy: -280.147 where: short stacking energy: -96.397 Base-Backbone interact. energy: -0.357 local terms energy: -99.590240 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -21.607 Dist. restrs. and SS energy: 4.653 (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: 39 Temperature: 1.350000 Total energy: -423.693789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.693789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.789289 (E_RNA) where: Base-Base interactions energy: -311.514 where: short stacking energy: -103.819 Base-Backbone interact. energy: 3.932 local terms energy: -121.207049 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -607.308424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.308424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.512731 (E_RNA) where: Base-Base interactions energy: -435.449 where: short stacking energy: -168.218 Base-Backbone interact. energy: -0.001 local terms energy: -172.063475 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -53.023 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -585.345370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.345370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.527352 (E_RNA) where: Base-Base interactions energy: -424.441 where: short stacking energy: -165.741 Base-Backbone interact. energy: -0.007 local terms energy: -166.568941 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.490 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -588.328524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.328524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.547165 (E_RNA) where: Base-Base interactions energy: -425.925 where: short stacking energy: -167.160 Base-Backbone interact. energy: 0.742 local terms energy: -163.363655 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -49.187 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: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -553.272032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.272032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.588593 (E_RNA) where: Base-Base interactions energy: -401.440 where: short stacking energy: -153.681 Base-Backbone interact. energy: -0.328 local terms energy: -151.821337 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -43.650 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: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -511.016594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.016594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.330668 (E_RNA) where: Base-Base interactions energy: -372.026 where: short stacking energy: -131.740 Base-Backbone interact. energy: 0.932 local terms energy: -146.237099 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: 6.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -525.427210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.427210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.542314 (E_RNA) where: Base-Base interactions energy: -397.749 where: short stacking energy: -141.283 Base-Backbone interact. energy: -0.592 local terms energy: -127.200761 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -42.892 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: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -494.652954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.652954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.720553 (E_RNA) where: Base-Base interactions energy: -358.663 where: short stacking energy: -137.100 Base-Backbone interact. energy: 0.248 local terms energy: -137.306225 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -452.287740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.287740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.810721 (E_RNA) where: Base-Base interactions energy: -327.661 where: short stacking energy: -120.790 Base-Backbone interact. energy: -0.755 local terms energy: -127.401693 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -34.351 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -452.718534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.718534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.016729 (E_RNA) where: Base-Base interactions energy: -335.046 where: short stacking energy: -131.056 Base-Backbone interact. energy: 0.371 local terms energy: -123.342157 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 5.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -373.318974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.318974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.031574 (E_RNA) where: Base-Base interactions energy: -277.771 where: short stacking energy: -96.579 Base-Backbone interact. energy: -0.242 local terms energy: -99.019031 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -5.820 tors. eta vs tors. theta energy: -24.665 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -593.763907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.763907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.917906 (E_RNA) where: Base-Base interactions energy: -426.591 where: short stacking energy: -161.961 Base-Backbone interact. energy: -0.001 local terms energy: -167.325168 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -587.044982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.044982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.166426 (E_RNA) where: Base-Base interactions energy: -421.663 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.575 local terms energy: -164.928289 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -50.726 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: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -580.158124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.158124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.234549 (E_RNA) where: Base-Base interactions energy: -417.517 where: short stacking energy: -162.092 Base-Backbone interact. energy: -0.044 local terms energy: -163.422546 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -549.249304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.249304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.558992 (E_RNA) where: Base-Base interactions energy: -395.932 where: short stacking energy: -143.519 Base-Backbone interact. energy: -0.457 local terms energy: -153.170554 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -520.680699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.680699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.647924 (E_RNA) where: Base-Base interactions energy: -376.813 where: short stacking energy: -145.047 Base-Backbone interact. energy: 0.193 local terms energy: -148.027799 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 3.967 (S_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: -510.823632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.823632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.274588 (E_RNA) where: Base-Base interactions energy: -385.553 where: short stacking energy: -143.674 Base-Backbone interact. energy: 0.431 local terms energy: -126.152471 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -42.522 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: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -501.654069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.654069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.272130 (E_RNA) where: Base-Base interactions energy: -377.641 where: short stacking energy: -136.062 Base-Backbone interact. energy: 0.508 local terms energy: -125.139122 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -38.424 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: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -456.946262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.946262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.388711 (E_RNA) where: Base-Base interactions energy: -334.726 where: short stacking energy: -117.406 Base-Backbone interact. energy: 0.886 local terms energy: -125.548683 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -34.928 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: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -440.513575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.513575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.212778 (E_RNA) where: Base-Base interactions energy: -314.755 where: short stacking energy: -114.830 Base-Backbone interact. energy: -1.139 local terms energy: -129.319246 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -33.359 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -360.261462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.261462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.138099 (E_RNA) where: Base-Base interactions energy: -257.925 where: short stacking energy: -90.024 Base-Backbone interact. energy: -0.239 local terms energy: -106.974696 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -23.258 Dist. restrs. and SS energy: 4.877 (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: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -594.648599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.648599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.268438 (E_RNA) where: Base-Base interactions energy: -429.076 where: short stacking energy: -167.920 Base-Backbone interact. energy: -0.157 local terms energy: -166.035869 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -50.612 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: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -586.118830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.118830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.741735 (E_RNA) where: Base-Base interactions energy: -418.429 where: short stacking energy: -165.632 Base-Backbone interact. energy: -0.000 local terms energy: -168.312259 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -48.624 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: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -574.441737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.441737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.855731 (E_RNA) where: Base-Base interactions energy: -417.207 where: short stacking energy: -164.787 Base-Backbone interact. energy: -0.002 local terms energy: -157.892522 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -557.979614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.979614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.166175 (E_RNA) where: Base-Base interactions energy: -406.664 where: short stacking energy: -155.382 Base-Backbone interact. energy: -0.361 local terms energy: -151.141329 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -528.982107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.982107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.034616 (E_RNA) where: Base-Base interactions energy: -380.957 where: short stacking energy: -140.521 Base-Backbone interact. energy: -0.494 local terms energy: -148.584030 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -526.980190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.980190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.395782 (E_RNA) where: Base-Base interactions energy: -378.495 where: short stacking energy: -147.910 Base-Backbone interact. energy: -0.293 local terms energy: -148.607535 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -46.216 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: 42 Temperature: 1.200000 Total energy: -507.609829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.609829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.987910 (E_RNA) where: Base-Base interactions energy: -383.614 where: short stacking energy: -140.674 Base-Backbone interact. energy: -1.311 local terms energy: -123.062533 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -35.878 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: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -465.887902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.887902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.192642 (E_RNA) where: Base-Base interactions energy: -341.089 where: short stacking energy: -130.180 Base-Backbone interact. energy: -0.247 local terms energy: -126.856430 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 2.305 (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: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -441.318813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.318813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.758317 (E_RNA) where: Base-Base interactions energy: -318.219 where: short stacking energy: -120.475 Base-Backbone interact. energy: 0.126 local terms energy: -128.665230 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 5.440 (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: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -347.835787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.835787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.139846 (E_RNA) where: Base-Base interactions energy: -259.624 where: short stacking energy: -97.073 Base-Backbone interact. energy: 0.837 local terms energy: -99.352544 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -16.019 Dist. restrs. and SS energy: 10.304 (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: 43 Temperature: 0.900000 Total energy: -593.936387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.936387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.147746 (E_RNA) where: Base-Base interactions energy: -428.038 where: short stacking energy: -167.462 Base-Backbone interact. energy: -0.000 local terms energy: -166.108995 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -583.100787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.100787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.501570 (E_RNA) where: Base-Base interactions energy: -428.124 where: short stacking energy: -167.694 Base-Backbone interact. energy: -0.004 local terms energy: -156.902573 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -577.635255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.635255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.777111 (E_RNA) where: Base-Base interactions energy: -413.600 where: short stacking energy: -157.406 Base-Backbone interact. energy: -0.156 local terms energy: -164.020665 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -533.692512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.692512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.396725 (E_RNA) where: Base-Base interactions energy: -395.940 where: short stacking energy: -148.830 Base-Backbone interact. energy: -2.557 local terms energy: -135.899623 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -550.870192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.870192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.213779 (E_RNA) where: Base-Base interactions energy: -404.095 where: short stacking energy: -156.890 Base-Backbone interact. energy: -0.490 local terms energy: -146.628478 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -46.469 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: 43 Temperature: 1.150000 Total energy: -518.758861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.758861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.507799 (E_RNA) where: Base-Base interactions energy: -378.553 where: short stacking energy: -140.852 Base-Backbone interact. energy: -0.305 local terms energy: -140.650163 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -503.477458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.477458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.821160 (E_RNA) where: Base-Base interactions energy: -368.455 where: short stacking energy: -138.203 Base-Backbone interact. energy: -0.974 local terms energy: -136.392489 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -40.272 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -483.834992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.834992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.743977 (E_RNA) where: Base-Base interactions energy: -359.893 where: short stacking energy: -137.471 Base-Backbone interact. energy: -0.091 local terms energy: -125.760178 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -38.060 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: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -425.967757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.967757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.214890 (E_RNA) where: Base-Base interactions energy: -308.813 where: short stacking energy: -112.469 Base-Backbone interact. energy: 0.043 local terms energy: -123.445343 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 6.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -371.711122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.711122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.331052 (E_RNA) where: Base-Base interactions energy: -271.048 where: short stacking energy: -99.140 Base-Backbone interact. energy: 2.704 local terms energy: -108.986858 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -23.605 Dist. restrs. and SS energy: 5.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -597.949142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.949142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.368257 (E_RNA) where: Base-Base interactions energy: -425.292 where: short stacking energy: -168.009 Base-Backbone interact. energy: -0.001 local terms energy: -173.075882 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -579.759754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.759754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.176054 (E_RNA) where: Base-Base interactions energy: -422.380 where: short stacking energy: -166.838 Base-Backbone interact. energy: -0.010 local terms energy: -158.890102 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -568.617129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.617129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.872860 (E_RNA) where: Base-Base interactions energy: -419.102 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.014 local terms energy: -149.756911 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -46.238 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: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -523.794208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.794208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.520349 (E_RNA) where: Base-Base interactions energy: -385.206 where: short stacking energy: -146.227 Base-Backbone interact. energy: -0.257 local terms energy: -139.057472 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -540.215299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.215299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.774125 (E_RNA) where: Base-Base interactions energy: -401.829 where: short stacking energy: -150.768 Base-Backbone interact. energy: -0.748 local terms energy: -138.197125 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -547.979438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.979438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.347534 (E_RNA) where: Base-Base interactions energy: -409.442 where: short stacking energy: -154.351 Base-Backbone interact. energy: -0.279 local terms energy: -138.626569 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -43.661 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: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -508.622208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.622208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.802294 (E_RNA) where: Base-Base interactions energy: -370.812 where: short stacking energy: -131.350 Base-Backbone interact. energy: 1.228 local terms energy: -140.218405 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -37.636 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: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -491.311151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.311151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.700389 (E_RNA) where: Base-Base interactions energy: -366.618 where: short stacking energy: -135.908 Base-Backbone interact. energy: 0.263 local terms energy: -125.344945 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -39.421 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: 9, replica: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -438.391419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.391419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.295452 (E_RNA) where: Base-Base interactions energy: -325.723 where: short stacking energy: -116.700 Base-Backbone interact. energy: 3.587 local terms energy: -119.158950 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -31.727 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: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -381.615070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.615070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.547198 (E_RNA) where: Base-Base interactions energy: -290.512 where: short stacking energy: -100.553 Base-Backbone interact. energy: 3.459 local terms energy: -99.493642 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -23.239 Dist. restrs. and SS energy: 4.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -593.654588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.654588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.099640 (E_RNA) where: Base-Base interactions energy: -421.498 where: short stacking energy: -169.705 Base-Backbone interact. energy: -0.001 local terms energy: -172.600945 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -54.066 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: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -584.032261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.032261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.057723 (E_RNA) where: Base-Base interactions energy: -418.829 where: short stacking energy: -158.792 Base-Backbone interact. energy: -0.003 local terms energy: -165.226384 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -579.422500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.422500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.577252 (E_RNA) where: Base-Base interactions energy: -425.440 where: short stacking energy: -159.011 Base-Backbone interact. energy: -0.037 local terms energy: -154.831505 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -544.485989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.485989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.150011 (E_RNA) where: Base-Base interactions energy: -400.736 where: short stacking energy: -150.028 Base-Backbone interact. energy: -1.311 local terms energy: -143.103260 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -515.632692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.632692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.164632 (E_RNA) where: Base-Base interactions energy: -374.973 where: short stacking energy: -130.752 Base-Backbone interact. energy: -1.266 local terms energy: -139.925253 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -534.633803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.633803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.856260 (E_RNA) where: Base-Base interactions energy: -388.195 where: short stacking energy: -140.541 Base-Backbone interact. energy: -0.606 local terms energy: -146.054684 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -497.054183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.054183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.930019 (E_RNA) where: Base-Base interactions energy: -357.828 where: short stacking energy: -136.966 Base-Backbone interact. energy: -0.138 local terms energy: -140.964163 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -479.011578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.011578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.285035 (E_RNA) where: Base-Base interactions energy: -348.182 where: short stacking energy: -128.723 Base-Backbone interact. energy: -0.797 local terms energy: -134.305481 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -34.028 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -453.913271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.913271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.583951 (E_RNA) where: Base-Base interactions energy: -332.930 where: short stacking energy: -120.401 Base-Backbone interact. energy: -0.696 local terms energy: -120.957185 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -32.805 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -386.878950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.878950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.867532 (E_RNA) where: Base-Base interactions energy: -304.978 where: short stacking energy: -108.343 Base-Backbone interact. energy: 1.117 local terms energy: -87.007252 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -23.507 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -593.327419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.327419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.486868 (E_RNA) where: Base-Base interactions energy: -427.605 where: short stacking energy: -168.600 Base-Backbone interact. energy: -0.000 local terms energy: -165.882146 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -585.148130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.148130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.732770 (E_RNA) where: Base-Base interactions energy: -420.943 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.041 local terms energy: -164.748698 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -51.349 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: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -572.907239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.907239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.366428 (E_RNA) where: Base-Base interactions energy: -415.892 where: short stacking energy: -167.120 Base-Backbone interact. energy: -0.004 local terms energy: -157.707508 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -548.162453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.162453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.971045 (E_RNA) where: Base-Base interactions energy: -409.053 where: short stacking energy: -155.234 Base-Backbone interact. energy: -0.701 local terms energy: -139.216418 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -43.437 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: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -545.206470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.206470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.443846 (E_RNA) where: Base-Base interactions energy: -403.940 where: short stacking energy: -158.008 Base-Backbone interact. energy: -0.474 local terms energy: -141.029791 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -514.067013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.067013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.373206 (E_RNA) where: Base-Base interactions energy: -384.116 where: short stacking energy: -148.213 Base-Backbone interact. energy: 0.059 local terms energy: -134.663185 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -39.223 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -498.475951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.475951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.939492 (E_RNA) where: Base-Base interactions energy: -359.146 where: short stacking energy: -124.794 Base-Backbone interact. energy: 0.384 local terms energy: -140.177991 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -467.745213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.745213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.357084 (E_RNA) where: Base-Base interactions energy: -350.579 where: short stacking energy: -129.546 Base-Backbone interact. energy: 0.927 local terms energy: -119.705021 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -436.350585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.350585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.034945 (E_RNA) where: Base-Base interactions energy: -318.467 where: short stacking energy: -113.006 Base-Backbone interact. energy: 2.244 local terms energy: -122.811182 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: 2.684 (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: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -385.177649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.177649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.086710 (E_RNA) where: Base-Base interactions energy: -296.938 where: short stacking energy: -102.414 Base-Backbone interact. energy: 6.658 local terms energy: -100.807159 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -24.432 Dist. restrs. and SS energy: 5.909 (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: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -592.573074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.573074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.753363 (E_RNA) where: Base-Base interactions energy: -431.806 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.000 local terms energy: -160.946822 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -580.060535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.060535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.339161 (E_RNA) where: Base-Base interactions energy: -422.653 where: short stacking energy: -167.314 Base-Backbone interact. energy: -0.001 local terms energy: -159.965926 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.281 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -574.973574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.973574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.292215 (E_RNA) where: Base-Base interactions energy: -412.770 where: short stacking energy: -156.501 Base-Backbone interact. energy: 0.037 local terms energy: -162.558935 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -556.603385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.603385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.745847 (E_RNA) where: Base-Base interactions energy: -398.725 where: short stacking energy: -149.800 Base-Backbone interact. energy: -1.049 local terms energy: -156.971695 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -540.948039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.948039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.492645 (E_RNA) where: Base-Base interactions energy: -401.258 where: short stacking energy: -151.875 Base-Backbone interact. energy: -0.330 local terms energy: -140.932472 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -516.454544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.454544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.434182 (E_RNA) where: Base-Base interactions energy: -384.225 where: short stacking energy: -139.441 Base-Backbone interact. energy: -0.332 local terms energy: -134.592952 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -500.316196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.316196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.465500 (E_RNA) where: Base-Base interactions energy: -362.074 where: short stacking energy: -137.209 Base-Backbone interact. energy: -0.277 local terms energy: -139.114260 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -38.344 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -484.369425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.369425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.208140 (E_RNA) where: Base-Base interactions energy: -357.188 where: short stacking energy: -135.238 Base-Backbone interact. energy: -0.530 local terms energy: -131.489492 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. 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: -415.931354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.931354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.664154 (E_RNA) where: Base-Base interactions energy: -304.647 where: short stacking energy: -114.769 Base-Backbone interact. energy: 0.404 local terms energy: -117.420634 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -31.116 Dist. restrs. and SS energy: 5.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -388.427614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.427614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.863672 (E_RNA) where: Base-Base interactions energy: -282.961 where: short stacking energy: -108.540 Base-Backbone interact. energy: 4.400 local terms energy: -114.303072 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -24.464 Dist. restrs. and SS energy: 4.436 (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: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -591.629963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.629963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.805528 (E_RNA) where: Base-Base interactions energy: -424.751 where: short stacking energy: -167.303 Base-Backbone interact. energy: -0.000 local terms energy: -167.054572 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -51.371 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: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -581.914420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.914420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.944320 (E_RNA) where: Base-Base interactions energy: -424.507 where: short stacking energy: -159.087 Base-Backbone interact. energy: -0.002 local terms energy: -158.293361 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -577.595304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.595304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.712165 (E_RNA) where: Base-Base interactions energy: -417.818 where: short stacking energy: -160.718 Base-Backbone interact. energy: -0.004 local terms energy: -159.889969 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -50.189 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: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -559.008004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.008004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.343117 (E_RNA) where: Base-Base interactions energy: -422.448 where: short stacking energy: -155.867 Base-Backbone interact. energy: -0.888 local terms energy: -136.006886 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -524.326843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.326843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.210641 (E_RNA) where: Base-Base interactions energy: -380.479 where: short stacking energy: -141.947 Base-Backbone interact. energy: 0.446 local terms energy: -146.177806 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -42.217 Dist. restrs. and SS energy: 1.884 (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: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -543.207993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.207993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.002733 (E_RNA) where: Base-Base interactions energy: -393.055 where: short stacking energy: -147.770 Base-Backbone interact. energy: -0.186 local terms energy: -150.761060 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -508.738086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.738086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.089673 (E_RNA) where: Base-Base interactions energy: -371.332 where: short stacking energy: -137.421 Base-Backbone interact. energy: 0.303 local terms energy: -140.060386 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -39.591 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -494.693938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.693938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.472872 (E_RNA) where: Base-Base interactions energy: -369.969 where: short stacking energy: -138.544 Base-Backbone interact. energy: -0.079 local terms energy: -129.424141 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 4.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -419.972275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.972275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.187365 (E_RNA) where: Base-Base interactions energy: -311.693 where: short stacking energy: -118.445 Base-Backbone interact. energy: 1.970 local terms energy: -118.463943 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -29.309 Dist. restrs. and SS energy: 8.215 (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: 48 Temperature: 1.350000 Total energy: -402.187918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.187918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.457002 (E_RNA) where: Base-Base interactions energy: -293.695 where: short stacking energy: -106.144 Base-Backbone interact. energy: -0.498 local terms energy: -111.263475 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -23.591 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -594.609429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.609429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.989850 (E_RNA) where: Base-Base interactions energy: -426.878 where: short stacking energy: -167.875 Base-Backbone interact. energy: -0.002 local terms energy: -168.110071 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -590.137159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.137159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.235092 (E_RNA) where: Base-Base interactions energy: -428.603 where: short stacking energy: -168.321 Base-Backbone interact. energy: -0.000 local terms energy: -161.631884 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -590.041630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.041630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.588185 (E_RNA) where: Base-Base interactions energy: -427.669 where: short stacking energy: -168.882 Base-Backbone interact. energy: -0.001 local terms energy: -164.013095 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -564.784129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.784129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.971817 (E_RNA) where: Base-Base interactions energy: -417.840 where: short stacking energy: -158.048 Base-Backbone interact. energy: 1.241 local terms energy: -149.819706 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -517.771994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.771994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.170047 (E_RNA) where: Base-Base interactions energy: -376.475 where: short stacking energy: -140.541 Base-Backbone interact. energy: -1.398 local terms energy: -141.410868 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -552.460676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.460676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.217886 (E_RNA) where: Base-Base interactions energy: -409.460 where: short stacking energy: -158.775 Base-Backbone interact. energy: 0.385 local terms energy: -144.142402 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -501.913827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.913827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.262284 (E_RNA) where: Base-Base interactions energy: -376.171 where: short stacking energy: -141.826 Base-Backbone interact. energy: 3.550 local terms energy: -129.641409 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -41.910 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: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -497.631493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.631493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.018970 (E_RNA) where: Base-Base interactions energy: -351.861 where: short stacking energy: -137.500 Base-Backbone interact. energy: -0.380 local terms energy: -148.778702 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 3.387 (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: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -413.200188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.200188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.265553 (E_RNA) where: Base-Base interactions energy: -307.489 where: short stacking energy: -120.631 Base-Backbone interact. energy: 1.717 local terms energy: -119.494055 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -33.953 Dist. restrs. and SS energy: 12.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -407.900756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.900756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.704632 (E_RNA) where: Base-Base interactions energy: -301.590 where: short stacking energy: -112.364 Base-Backbone interact. energy: 3.308 local terms energy: -117.421988 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 7.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -593.528357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.528357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.817143 (E_RNA) where: Base-Base interactions energy: -426.143 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.002 local terms energy: -167.672939 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -584.184675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.184675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.307587 (E_RNA) where: Base-Base interactions energy: -421.033 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.000 local terms energy: -163.274516 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -561.230411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.230411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.474210 (E_RNA) where: Base-Base interactions energy: -401.241 where: short stacking energy: -151.659 Base-Backbone interact. energy: -0.765 local terms energy: -159.633182 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -573.213918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.213918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.365081 (E_RNA) where: Base-Base interactions energy: -420.586 where: short stacking energy: -160.427 Base-Backbone interact. energy: -0.002 local terms energy: -152.777439 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -50.666 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: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -553.902796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.902796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.985160 (E_RNA) where: Base-Base interactions energy: -409.427 where: short stacking energy: -156.949 Base-Backbone interact. energy: -0.030 local terms energy: -144.528484 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -46.359 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: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -523.249843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.249843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.968846 (E_RNA) where: Base-Base interactions energy: -389.142 where: short stacking energy: -141.854 Base-Backbone interact. energy: 1.129 local terms energy: -135.955589 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -502.851631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.851631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.889869 (E_RNA) where: Base-Base interactions energy: -372.293 where: short stacking energy: -136.537 Base-Backbone interact. energy: -0.465 local terms energy: -132.132165 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -501.363360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.363360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.777866 (E_RNA) where: Base-Base interactions energy: -373.534 where: short stacking energy: -134.709 Base-Backbone interact. energy: 3.209 local terms energy: -133.453508 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -37.523 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: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -426.673245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.673245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.075431 (E_RNA) where: Base-Base interactions energy: -330.950 where: short stacking energy: -115.301 Base-Backbone interact. energy: 3.892 local terms energy: -107.016718 where: bonds (distance) C4'-P energy: -9.231 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -30.506 Dist. restrs. and SS energy: 7.402 (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: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -422.602902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.602902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.175152 (E_RNA) where: Base-Base interactions energy: -313.304 where: short stacking energy: -109.192 Base-Backbone interact. energy: 1.033 local terms energy: -117.903591 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -27.040 Dist. restrs. and SS energy: 7.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -587.262732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.262732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.698955 (E_RNA) where: Base-Base interactions energy: -424.800 where: short stacking energy: -159.911 Base-Backbone interact. energy: -0.000 local terms energy: -162.898543 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -49.857 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: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -589.352910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.352910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.471731 (E_RNA) where: Base-Base interactions energy: -423.637 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.001 local terms energy: -165.834067 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -563.724117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.724117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.973654 (E_RNA) where: Base-Base interactions energy: -413.489 where: short stacking energy: -155.591 Base-Backbone interact. energy: -1.065 local terms energy: -149.511601 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -43.556 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -564.971581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.971581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.205859 (E_RNA) where: Base-Base interactions energy: -413.559 where: short stacking energy: -155.114 Base-Backbone interact. energy: -0.280 local terms energy: -151.366665 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -571.325537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.325537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.451449 (E_RNA) where: Base-Base interactions energy: -408.538 where: short stacking energy: -155.527 Base-Backbone interact. energy: -0.587 local terms energy: -162.662238 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -517.261305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.261305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.749611 (E_RNA) where: Base-Base interactions energy: -372.150 where: short stacking energy: -134.170 Base-Backbone interact. energy: -0.627 local terms energy: -144.972734 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -506.273402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.273402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.606976 (E_RNA) where: Base-Base interactions energy: -362.838 where: short stacking energy: -134.056 Base-Backbone interact. energy: -0.585 local terms energy: -144.183625 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -37.638 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: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -495.723609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.723609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.230031 (E_RNA) where: Base-Base interactions energy: -364.425 where: short stacking energy: -137.652 Base-Backbone interact. energy: 0.881 local terms energy: -132.686120 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -41.366 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: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -431.186861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.186861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.455124 (E_RNA) where: Base-Base interactions energy: -312.115 where: short stacking energy: -109.309 Base-Backbone interact. energy: -1.634 local terms energy: -120.706110 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -28.441 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -406.852932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.852932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.832475 (E_RNA) where: Base-Base interactions energy: -299.028 where: short stacking energy: -113.279 Base-Backbone interact. energy: -1.926 local terms energy: -111.878178 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -26.470 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -598.626946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.626946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.767680 (E_RNA) where: Base-Base interactions energy: -425.957 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.122 local terms energy: -172.688789 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -585.813917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.813917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.024676 (E_RNA) where: Base-Base interactions energy: -414.299 where: short stacking energy: -162.573 Base-Backbone interact. energy: -0.240 local terms energy: -171.485774 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -51.385 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: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -578.475329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.475329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.717395 (E_RNA) where: Base-Base interactions energy: -425.333 where: short stacking energy: -159.975 Base-Backbone interact. energy: -0.091 local terms energy: -153.294077 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -48.884 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: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -561.935337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.935337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.043069 (E_RNA) where: Base-Base interactions energy: -405.093 where: short stacking energy: -147.081 Base-Backbone interact. energy: -0.484 local terms energy: -156.466103 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -561.890372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.890372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.236278 (E_RNA) where: Base-Base interactions energy: -410.515 where: short stacking energy: -159.497 Base-Backbone interact. energy: -0.156 local terms energy: -151.564965 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -46.068 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: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -499.803034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.803034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.797448 (E_RNA) where: Base-Base interactions energy: -369.936 where: short stacking energy: -133.062 Base-Backbone interact. energy: -0.759 local terms energy: -130.102943 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -35.476 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: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -515.805783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.805783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.474347 (E_RNA) where: Base-Base interactions energy: -370.481 where: short stacking energy: -141.357 Base-Backbone interact. energy: -0.545 local terms energy: -145.448153 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -38.337 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: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -478.339370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.339370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.389010 (E_RNA) where: Base-Base interactions energy: -351.683 where: short stacking energy: -128.416 Base-Backbone interact. energy: -0.522 local terms energy: -130.184610 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -403.180235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.180235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.322395 (E_RNA) where: Base-Base interactions energy: -304.081 where: short stacking energy: -116.315 Base-Backbone interact. energy: -0.392 local terms energy: -109.849211 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -31.927 Dist. restrs. and SS energy: 11.142 (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: 52 Temperature: 1.350000 Total energy: -343.049429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.049429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.046231 (E_RNA) where: Base-Base interactions energy: -255.619 where: short stacking energy: -90.181 Base-Backbone interact. energy: 0.231 local terms energy: -100.658388 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -22.643 Dist. restrs. and SS energy: 12.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -599.356628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.356628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.729663 (E_RNA) where: Base-Base interactions energy: -432.084 where: short stacking energy: -168.831 Base-Backbone interact. energy: -0.042 local terms energy: -167.603354 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -49.522 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: 53 Temperature: 0.950000 Total energy: -579.799728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.799728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.832716 (E_RNA) where: Base-Base interactions energy: -423.313 where: short stacking energy: -162.824 Base-Backbone interact. energy: -0.291 local terms energy: -156.228328 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -47.943 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: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -573.580432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.580432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.871746 (E_RNA) where: Base-Base interactions energy: -417.347 where: short stacking energy: -161.271 Base-Backbone interact. energy: -0.001 local terms energy: -156.524023 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -48.733 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: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -559.169081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.169081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.583659 (E_RNA) where: Base-Base interactions energy: -406.143 where: short stacking energy: -154.274 Base-Backbone interact. energy: -0.359 local terms energy: -153.081399 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -562.198904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.198904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.519276 (E_RNA) where: Base-Base interactions energy: -411.477 where: short stacking energy: -159.634 Base-Backbone interact. energy: -0.001 local terms energy: -151.041829 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -49.693 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: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -504.966180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.966180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.110770 (E_RNA) where: Base-Base interactions energy: -373.696 where: short stacking energy: -139.468 Base-Backbone interact. energy: -0.176 local terms energy: -133.239682 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -38.439 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: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -496.481475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.481475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.549875 (E_RNA) where: Base-Base interactions energy: -371.837 where: short stacking energy: -133.401 Base-Backbone interact. energy: 0.840 local terms energy: -128.553451 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -483.128363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.128363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.245404 (E_RNA) where: Base-Base interactions energy: -362.922 where: short stacking energy: -125.885 Base-Backbone interact. energy: -0.458 local terms energy: -120.866284 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -414.996426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.996426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.176574 (E_RNA) where: Base-Base interactions energy: -298.804 where: short stacking energy: -110.817 Base-Backbone interact. energy: -1.046 local terms energy: -121.326259 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -33.681 Dist. restrs. and SS energy: 6.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -359.418807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.418807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.223673 (E_RNA) where: Base-Base interactions energy: -254.522 where: short stacking energy: -98.493 Base-Backbone interact. energy: -1.440 local terms energy: -117.261967 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -22.665 Dist. restrs. and SS energy: 13.805 (S_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: -583.651048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.651048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.972334 (E_RNA) where: Base-Base interactions energy: -419.612 where: short stacking energy: -161.640 Base-Backbone interact. energy: -0.008 local terms energy: -164.352551 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -596.852672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.852672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.250798 (E_RNA) where: Base-Base interactions energy: -421.800 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.001 local terms energy: -175.449960 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -582.069031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.069031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.316065 (E_RNA) where: Base-Base interactions energy: -420.923 where: short stacking energy: -168.083 Base-Backbone interact. energy: -0.008 local terms energy: -161.385709 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -545.434178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.434178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.728981 (E_RNA) where: Base-Base interactions energy: -396.442 where: short stacking energy: -144.413 Base-Backbone interact. energy: -0.878 local terms energy: -148.611489 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -519.381493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.381493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.673388 (E_RNA) where: Base-Base interactions energy: -378.921 where: short stacking energy: -139.826 Base-Backbone interact. energy: 3.237 local terms energy: -145.989320 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -557.612938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.612938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.900285 (E_RNA) where: Base-Base interactions energy: -406.659 where: short stacking energy: -157.242 Base-Backbone interact. energy: -0.004 local terms energy: -151.611487 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -472.502518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.502518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.619154 (E_RNA) where: Base-Base interactions energy: -343.327 where: short stacking energy: -121.489 Base-Backbone interact. energy: -0.498 local terms energy: -130.794389 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -36.982 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: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -504.317126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.317126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.078723 (E_RNA) where: Base-Base interactions energy: -373.338 where: short stacking energy: -139.331 Base-Backbone interact. energy: -0.984 local terms energy: -131.756402 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -480.766845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.766845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.590074 (E_RNA) where: Base-Base interactions energy: -359.591 where: short stacking energy: -133.804 Base-Backbone interact. energy: -1.614 local terms energy: -123.385096 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -384.658082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.658082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.835871 (E_RNA) where: Base-Base interactions energy: -294.212 where: short stacking energy: -107.387 Base-Backbone interact. energy: -1.131 local terms energy: -102.675250 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -11.687 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -26.231 Dist. restrs. and SS energy: 12.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -591.154556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.154556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.324663 (E_RNA) where: Base-Base interactions energy: -429.075 where: short stacking energy: -166.363 Base-Backbone interact. energy: -0.001 local terms energy: -162.248688 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -579.254316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.254316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.444065 (E_RNA) where: Base-Base interactions energy: -430.153 where: short stacking energy: -166.503 Base-Backbone interact. energy: -0.281 local terms energy: -149.009258 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -47.908 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: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -587.116888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.116888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.433958 (E_RNA) where: Base-Base interactions energy: -426.468 where: short stacking energy: -165.914 Base-Backbone interact. energy: -0.002 local terms energy: -160.964852 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -556.389791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.389791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.566346 (E_RNA) where: Base-Base interactions energy: -405.182 where: short stacking energy: -151.289 Base-Backbone interact. energy: -0.890 local terms energy: -150.684585 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -43.677 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -524.862825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.862825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.147484 (E_RNA) where: Base-Base interactions energy: -386.649 where: short stacking energy: -150.069 Base-Backbone interact. energy: 2.175 local terms energy: -140.673558 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -547.850094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.850094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.980522 (E_RNA) where: Base-Base interactions energy: -410.123 where: short stacking energy: -155.807 Base-Backbone interact. energy: -0.018 local terms energy: -138.302236 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -469.253691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.253691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.575194 (E_RNA) where: Base-Base interactions energy: -352.638 where: short stacking energy: -131.591 Base-Backbone interact. energy: 3.783 local terms energy: -126.720013 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -33.816 Dist. restrs. and SS energy: 6.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -506.644385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.644385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.383878 (E_RNA) where: Base-Base interactions energy: -371.441 where: short stacking energy: -136.145 Base-Backbone interact. energy: 1.451 local terms energy: -137.393366 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -486.832010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.832010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.370918 (E_RNA) where: Base-Base interactions energy: -367.505 where: short stacking energy: -140.782 Base-Backbone interact. energy: 1.466 local terms energy: -122.332770 where: bonds (distance) C4'-P energy: -9.540 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -375.192329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.192329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.144687 (E_RNA) where: Base-Base interactions energy: -274.178 where: short stacking energy: -92.406 Base-Backbone interact. energy: 1.055 local terms energy: -108.516565 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -27.053 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -592.337876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.337876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.482932 (E_RNA) where: Base-Base interactions energy: -427.647 where: short stacking energy: -161.079 Base-Backbone interact. energy: -0.290 local terms energy: -164.546611 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -49.756 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: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -586.454305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.454305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.006774 (E_RNA) where: Base-Base interactions energy: -426.067 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.002 local terms energy: -160.937700 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -559.454650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.454650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.905828 (E_RNA) where: Base-Base interactions energy: -415.849 where: short stacking energy: -157.373 Base-Backbone interact. energy: 0.983 local terms energy: -146.527639 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -581.268124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.268124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.963134 (E_RNA) where: Base-Base interactions energy: -423.823 where: short stacking energy: -165.035 Base-Backbone interact. energy: -0.042 local terms energy: -158.098074 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -549.140397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.140397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.430741 (E_RNA) where: Base-Base interactions energy: -404.612 where: short stacking energy: -158.510 Base-Backbone interact. energy: -0.001 local terms energy: -145.660451 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -506.035805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.035805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.981600 (E_RNA) where: Base-Base interactions energy: -379.418 where: short stacking energy: -144.367 Base-Backbone interact. energy: 1.414 local terms energy: -128.977044 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -519.752538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.752538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.380087 (E_RNA) where: Base-Base interactions energy: -388.049 where: short stacking energy: -141.951 Base-Backbone interact. energy: 2.809 local terms energy: -135.140085 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -39.252 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: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -514.188181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.188181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.537507 (E_RNA) where: Base-Base interactions energy: -385.752 where: short stacking energy: -133.285 Base-Backbone interact. energy: 2.115 local terms energy: -130.901295 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -479.782662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.782662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.497182 (E_RNA) where: Base-Base interactions energy: -372.595 where: short stacking energy: -144.504 Base-Backbone interact. energy: -0.065 local terms energy: -108.836461 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 1.715 (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: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -360.662344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.662344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.576886 (E_RNA) where: Base-Base interactions energy: -282.330 where: short stacking energy: -96.558 Base-Backbone interact. energy: 2.946 local terms energy: -86.193179 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -12.104 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -4.106 tors. eta vs tors. theta energy: -24.095 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: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -595.595307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.595307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.759669 (E_RNA) where: Base-Base interactions energy: -426.260 where: short stacking energy: -165.320 Base-Backbone interact. energy: -0.239 local terms energy: -169.260284 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -50.575 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: 57 Temperature: 0.950000 Total energy: -581.330501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.330501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.542164 (E_RNA) where: Base-Base interactions energy: -410.942 where: short stacking energy: -153.464 Base-Backbone interact. energy: 0.274 local terms energy: -170.874144 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -50.500 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: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -562.194080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.194080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.473793 (E_RNA) where: Base-Base interactions energy: -406.913 where: short stacking energy: -155.519 Base-Backbone interact. energy: -0.368 local terms energy: -156.398111 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -581.843614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.843614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.050407 (E_RNA) where: Base-Base interactions energy: -415.565 where: short stacking energy: -158.786 Base-Backbone interact. energy: -0.864 local terms energy: -165.620926 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -557.342270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.342270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.494390 (E_RNA) where: Base-Base interactions energy: -407.457 where: short stacking energy: -153.578 Base-Backbone interact. energy: -0.002 local terms energy: -150.035744 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -52.070 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: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -534.767109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.767109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.983083 (E_RNA) where: Base-Base interactions energy: -406.058 where: short stacking energy: -154.993 Base-Backbone interact. energy: -0.167 local terms energy: -129.758340 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -41.532 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -500.751967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.751967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.874008 (E_RNA) where: Base-Base interactions energy: -358.949 where: short stacking energy: -133.614 Base-Backbone interact. energy: -0.865 local terms energy: -142.059933 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -478.070586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.070586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.653400 (E_RNA) where: Base-Base interactions energy: -361.181 where: short stacking energy: -128.024 Base-Backbone interact. energy: 8.047 local terms energy: -126.519068 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -501.138481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.138481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.712680 (E_RNA) where: Base-Base interactions energy: -358.624 where: short stacking energy: -130.898 Base-Backbone interact. energy: -1.026 local terms energy: -142.062651 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -41.558 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: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -384.086092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.086092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.283212 (E_RNA) where: Base-Base interactions energy: -264.250 where: short stacking energy: -105.268 Base-Backbone interact. energy: -0.530 local terms energy: -124.503845 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -28.578 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -592.206518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.206518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.456567 (E_RNA) where: Base-Base interactions energy: -426.493 where: short stacking energy: -164.267 Base-Backbone interact. energy: 0.335 local terms energy: -166.297850 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -588.297557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.297557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.498732 (E_RNA) where: Base-Base interactions energy: -423.134 where: short stacking energy: -166.533 Base-Backbone interact. energy: -0.238 local terms energy: -165.126823 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -47.918 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: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -584.285427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.285427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.367309 (E_RNA) where: Base-Base interactions energy: -413.514 where: short stacking energy: -161.163 Base-Backbone interact. energy: -0.001 local terms energy: -170.852436 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -50.819 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: 58 Temperature: 1.050000 Total energy: -553.944874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.944874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.338369 (E_RNA) where: Base-Base interactions energy: -402.618 where: short stacking energy: -143.267 Base-Backbone interact. energy: -0.755 local terms energy: -151.286945 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -44.605 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -566.425441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.425441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.612257 (E_RNA) where: Base-Base interactions energy: -402.905 where: short stacking energy: -158.122 Base-Backbone interact. energy: -0.001 local terms energy: -163.706656 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -52.451 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: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -529.839254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.839254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.477442 (E_RNA) where: Base-Base interactions energy: -384.331 where: short stacking energy: -139.775 Base-Backbone interact. energy: 0.089 local terms energy: -146.236004 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -42.082 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: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -500.793877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.793877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.955318 (E_RNA) where: Base-Base interactions energy: -358.986 where: short stacking energy: -131.221 Base-Backbone interact. energy: 2.322 local terms energy: -145.291172 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -503.273720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.273720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.968501 (E_RNA) where: Base-Base interactions energy: -369.018 where: short stacking energy: -130.632 Base-Backbone interact. energy: -0.692 local terms energy: -137.257873 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -484.641924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.641924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.172694 (E_RNA) where: Base-Base interactions energy: -364.787 where: short stacking energy: -134.668 Base-Backbone interact. energy: 1.306 local terms energy: -123.692361 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -38.689 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: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -362.754796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.754796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.631404 (E_RNA) where: Base-Base interactions energy: -257.004 where: short stacking energy: -108.735 Base-Backbone interact. energy: 2.074 local terms energy: -118.981302 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -31.425 Dist. restrs. and SS energy: 10.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -590.474734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.474734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.851159 (E_RNA) where: Base-Base interactions energy: -427.985 where: short stacking energy: -170.248 Base-Backbone interact. energy: -0.002 local terms energy: -162.864134 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -588.058052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.058052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.368858 (E_RNA) where: Base-Base interactions energy: -421.597 where: short stacking energy: -161.772 Base-Backbone interact. energy: -0.294 local terms energy: -166.477580 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -580.523440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.523440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.947900 (E_RNA) where: Base-Base interactions energy: -419.553 where: short stacking energy: -165.113 Base-Backbone interact. energy: -1.179 local terms energy: -160.216513 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -47.605 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: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -549.180718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.180718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.459555 (E_RNA) where: Base-Base interactions energy: -398.284 where: short stacking energy: -150.342 Base-Backbone interact. energy: -1.268 local terms energy: -149.963547 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -564.582311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.582311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.023132 (E_RNA) where: Base-Base interactions energy: -418.145 where: short stacking energy: -160.388 Base-Backbone interact. energy: -0.000 local terms energy: -147.922928 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -506.368936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.368936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.406890 (E_RNA) where: Base-Base interactions energy: -373.422 where: short stacking energy: -133.940 Base-Backbone interact. energy: 1.631 local terms energy: -137.893139 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -516.089562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.089562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.095391 (E_RNA) where: Base-Base interactions energy: -378.655 where: short stacking energy: -135.142 Base-Backbone interact. energy: 3.024 local terms energy: -141.464893 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -38.595 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: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -492.459391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.459391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.567711 (E_RNA) where: Base-Base interactions energy: -357.096 where: short stacking energy: -131.223 Base-Backbone interact. energy: -0.460 local terms energy: -136.010920 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -488.980060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.980060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.622456 (E_RNA) where: Base-Base interactions energy: -360.630 where: short stacking energy: -125.070 Base-Backbone interact. energy: -0.309 local terms energy: -131.683420 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -341.255429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.255429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.968481 (E_RNA) where: Base-Base interactions energy: -246.968 where: short stacking energy: -94.756 Base-Backbone interact. energy: 0.321 local terms energy: -110.268755 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -20.824 Dist. restrs. and SS energy: 7.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.948 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -593.558780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.558780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.762143 (E_RNA) where: Base-Base interactions energy: -426.199 where: short stacking energy: -163.718 Base-Backbone interact. energy: -0.042 local terms energy: -168.109107 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -591.246591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.246591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.397630 (E_RNA) where: Base-Base interactions energy: -420.668 where: short stacking energy: -157.931 Base-Backbone interact. energy: -0.004 local terms energy: -170.725735 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -52.531 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: 60 Temperature: 1.000000 Total energy: -581.209338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.209338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.629598 (E_RNA) where: Base-Base interactions energy: -417.893 where: short stacking energy: -158.951 Base-Backbone interact. energy: -0.157 local terms energy: -163.578973 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -555.366412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.366412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.767376 (E_RNA) where: Base-Base interactions energy: -408.439 where: short stacking energy: -155.628 Base-Backbone interact. energy: -0.380 local terms energy: -146.948759 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -45.455 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -569.476307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.476307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.741788 (E_RNA) where: Base-Base interactions energy: -417.023 where: short stacking energy: -161.762 Base-Backbone interact. energy: -0.006 local terms energy: -154.285562 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -526.385845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.385845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.251833 (E_RNA) where: Base-Base interactions energy: -384.465 where: short stacking energy: -143.836 Base-Backbone interact. energy: -0.033 local terms energy: -143.754474 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -508.948299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.948299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.139133 (E_RNA) where: Base-Base interactions energy: -368.676 where: short stacking energy: -136.073 Base-Backbone interact. energy: -0.399 local terms energy: -141.064100 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -495.767693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.767693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.836602 (E_RNA) where: Base-Base interactions energy: -370.008 where: short stacking energy: -134.803 Base-Backbone interact. energy: 3.441 local terms energy: -131.269987 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -40.353 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: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -478.837630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.837630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.146041 (E_RNA) where: Base-Base interactions energy: -351.705 where: short stacking energy: -130.892 Base-Backbone interact. energy: 1.892 local terms energy: -130.333079 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -377.953886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.953886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.190699 (E_RNA) where: Base-Base interactions energy: -279.459 where: short stacking energy: -108.871 Base-Backbone interact. energy: 0.168 local terms energy: -110.369446 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -31.172 Dist. restrs. and SS energy: 9.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.470 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -589.932683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.932683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.173227 (E_RNA) where: Base-Base interactions energy: -420.734 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.289 local terms energy: -169.149999 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -49.229 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: 61 Temperature: 0.950000 Total energy: -586.554947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.554947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.881567 (E_RNA) where: Base-Base interactions energy: -420.805 where: short stacking energy: -166.569 Base-Backbone interact. energy: -0.023 local terms energy: -166.054176 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -48.023 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: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -577.382033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.382033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.528846 (E_RNA) where: Base-Base interactions energy: -418.953 where: short stacking energy: -166.695 Base-Backbone interact. energy: -0.005 local terms energy: -158.570740 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -50.083 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: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -567.075688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.075688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.541726 (E_RNA) where: Base-Base interactions energy: -409.876 where: short stacking energy: -159.375 Base-Backbone interact. energy: -0.240 local terms energy: -157.425785 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -47.762 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: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -545.719705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.719705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.093577 (E_RNA) where: Base-Base interactions energy: -404.797 where: short stacking energy: -153.767 Base-Backbone interact. energy: -1.585 local terms energy: -139.710970 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -44.324 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: 61 Temperature: 1.150000 Total energy: -520.802846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.802846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.767615 (E_RNA) where: Base-Base interactions energy: -377.618 where: short stacking energy: -139.309 Base-Backbone interact. energy: 2.668 local terms energy: -146.817811 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -38.564 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: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -498.043497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.043497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.954950 (E_RNA) where: Base-Base interactions energy: -362.079 where: short stacking energy: -136.221 Base-Backbone interact. energy: 0.299 local terms energy: -138.174873 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -483.856656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.856656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.961077 (E_RNA) where: Base-Base interactions energy: -367.316 where: short stacking energy: -128.820 Base-Backbone interact. energy: -0.413 local terms energy: -118.231332 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -7.486 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -40.717 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: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -497.315219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.315219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.013766 (E_RNA) where: Base-Base interactions energy: -363.669 where: short stacking energy: -129.501 Base-Backbone interact. energy: -0.176 local terms energy: -134.169331 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -42.564 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: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -376.692415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.692415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.311836 (E_RNA) where: Base-Base interactions energy: -272.781 where: short stacking energy: -96.714 Base-Backbone interact. energy: 5.143 local terms energy: -118.673505 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -26.574 Dist. restrs. and SS energy: 9.619 (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: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -590.603530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.603530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.641227 (E_RNA) where: Base-Base interactions energy: -425.132 where: short stacking energy: -166.393 Base-Backbone interact. energy: 0.930 local terms energy: -166.439540 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -585.196153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.196153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.319818 (E_RNA) where: Base-Base interactions energy: -417.279 where: short stacking energy: -157.862 Base-Backbone interact. energy: 0.390 local terms energy: -168.430761 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -50.958 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: 62 Temperature: 1.000000 Total energy: -569.008041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.008041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.546387 (E_RNA) where: Base-Base interactions energy: -413.537 where: short stacking energy: -161.019 Base-Backbone interact. energy: -0.000 local terms energy: -156.009246 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -50.316 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: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -569.495161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.495161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.701205 (E_RNA) where: Base-Base interactions energy: -419.616 where: short stacking energy: -158.086 Base-Backbone interact. energy: -0.008 local terms energy: -150.076382 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -49.239 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: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -516.843773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.843773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.379675 (E_RNA) where: Base-Base interactions energy: -377.389 where: short stacking energy: -138.908 Base-Backbone interact. energy: -0.239 local terms energy: -142.752150 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -550.158955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.158955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.385364 (E_RNA) where: Base-Base interactions energy: -395.519 where: short stacking energy: -148.610 Base-Backbone interact. energy: -1.662 local terms energy: -153.204554 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -45.455 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -495.976225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.976225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.960090 (E_RNA) where: Base-Base interactions energy: -356.482 where: short stacking energy: -131.488 Base-Backbone interact. energy: -0.581 local terms energy: -143.896461 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 4.984 (S_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: 62 Temperature: 1.250000 Total energy: -490.081386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.081386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.666922 (E_RNA) where: Base-Base interactions energy: -347.957 where: short stacking energy: -120.905 Base-Backbone interact. energy: 0.446 local terms energy: -143.155775 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -37.577 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: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -511.967038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.967038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.813639 (E_RNA) where: Base-Base interactions energy: -386.005 where: short stacking energy: -145.492 Base-Backbone interact. energy: 0.424 local terms energy: -127.233118 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -40.717 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -387.219043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.219043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.024999 (E_RNA) where: Base-Base interactions energy: -286.112 where: short stacking energy: -90.731 Base-Backbone interact. energy: 2.298 local terms energy: -110.643891 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -20.122 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.433 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -586.393746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.393746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.506296 (E_RNA) where: Base-Base interactions energy: -417.553 where: short stacking energy: -161.829 Base-Backbone interact. energy: -0.001 local terms energy: -168.953163 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -582.886967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.886967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.172597 (E_RNA) where: Base-Base interactions energy: -427.783 where: short stacking energy: -165.558 Base-Backbone interact. energy: 0.673 local terms energy: -156.061968 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -49.636 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: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -574.611680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.611680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.622849 (E_RNA) where: Base-Base interactions energy: -423.789 where: short stacking energy: -162.693 Base-Backbone interact. energy: 0.304 local terms energy: -151.137920 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -48.618 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: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -574.611878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.611878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.779348 (E_RNA) where: Base-Base interactions energy: -416.890 where: short stacking energy: -163.324 Base-Backbone interact. energy: -0.000 local terms energy: -157.889340 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -536.487579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.487579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.626346 (E_RNA) where: Base-Base interactions energy: -395.120 where: short stacking energy: -148.986 Base-Backbone interact. energy: -0.604 local terms energy: -143.170865 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -534.608619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.608619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.883081 (E_RNA) where: Base-Base interactions energy: -393.470 where: short stacking energy: -144.451 Base-Backbone interact. energy: -0.891 local terms energy: -141.521736 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -43.523 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -486.314837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.314837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.012895 (E_RNA) where: Base-Base interactions energy: -355.661 where: short stacking energy: -131.543 Base-Backbone interact. energy: -0.979 local terms energy: -130.373517 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -495.321498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.321498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.164089 (E_RNA) where: Base-Base interactions energy: -363.797 where: short stacking energy: -138.867 Base-Backbone interact. energy: -1.018 local terms energy: -133.349267 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -475.397321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.397321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.029992 (E_RNA) where: Base-Base interactions energy: -351.137 where: short stacking energy: -126.368 Base-Backbone interact. energy: -0.920 local terms energy: -123.973064 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -359.557113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.557113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.486161 (E_RNA) where: Base-Base interactions energy: -263.504 where: short stacking energy: -89.923 Base-Backbone interact. energy: -0.712 local terms energy: -105.291304 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -23.771 Dist. restrs. and SS energy: 9.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -592.950878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.950878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.268943 (E_RNA) where: Base-Base interactions energy: -425.623 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.042 local terms energy: -167.604092 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -572.284130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.284130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.437157 (E_RNA) where: Base-Base interactions energy: -419.853 where: short stacking energy: -163.937 Base-Backbone interact. energy: -0.123 local terms energy: -152.460963 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -46.753 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: 64 Temperature: 1.000000 Total energy: -582.194610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.194610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.581963 (E_RNA) where: Base-Base interactions energy: -424.839 where: short stacking energy: -168.036 Base-Backbone interact. energy: -0.000 local terms energy: -157.742928 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -49.236 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: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -568.992842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.992842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.133966 (E_RNA) where: Base-Base interactions energy: -412.966 where: short stacking energy: -155.526 Base-Backbone interact. energy: -0.005 local terms energy: -156.162675 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -51.080 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: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -539.818163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.818163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.808144 (E_RNA) where: Base-Base interactions energy: -399.438 where: short stacking energy: -148.687 Base-Backbone interact. energy: -0.920 local terms energy: -140.450521 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -513.181830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.181830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.757371 (E_RNA) where: Base-Base interactions energy: -381.779 where: short stacking energy: -141.983 Base-Backbone interact. energy: -0.150 local terms energy: -132.038411 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -499.313876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.313876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.279283 (E_RNA) where: Base-Base interactions energy: -362.749 where: short stacking energy: -133.420 Base-Backbone interact. energy: -0.515 local terms energy: -137.015639 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -38.411 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: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -498.740517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.740517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.567653 (E_RNA) where: Base-Base interactions energy: -364.872 where: short stacking energy: -121.924 Base-Backbone interact. energy: 0.138 local terms energy: -134.833807 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -497.826602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.826602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.476720 (E_RNA) where: Base-Base interactions energy: -365.769 where: short stacking energy: -138.024 Base-Backbone interact. energy: 0.121 local terms energy: -134.835929 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -387.910931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.910931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.525763 (E_RNA) where: Base-Base interactions energy: -272.847 where: short stacking energy: -95.311 Base-Backbone interact. energy: 0.174 local terms energy: -121.852332 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -25.342 Dist. restrs. and SS energy: 6.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -587.874962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.874962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.029774 (E_RNA) where: Base-Base interactions energy: -419.366 where: short stacking energy: -157.587 Base-Backbone interact. energy: -0.478 local terms energy: -168.185977 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -48.920 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: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -586.545213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.545213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.943768 (E_RNA) where: Base-Base interactions energy: -418.542 where: short stacking energy: -160.393 Base-Backbone interact. energy: -0.281 local terms energy: -168.120843 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -568.540569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.540569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.873645 (E_RNA) where: Base-Base interactions energy: -410.834 where: short stacking energy: -160.879 Base-Backbone interact. energy: -0.041 local terms energy: -157.997849 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -553.428851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.428851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.307614 (E_RNA) where: Base-Base interactions energy: -400.142 where: short stacking energy: -148.074 Base-Backbone interact. energy: -1.048 local terms energy: -153.117506 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -44.726 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -565.599051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.599051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.873227 (E_RNA) where: Base-Base interactions energy: -413.552 where: short stacking energy: -164.551 Base-Backbone interact. energy: -0.195 local terms energy: -152.474911 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -503.213144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.213144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.816907 (E_RNA) where: Base-Base interactions energy: -379.509 where: short stacking energy: -133.698 Base-Backbone interact. energy: 0.145 local terms energy: -124.452777 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -517.760690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.760690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.222726 (E_RNA) where: Base-Base interactions energy: -393.657 where: short stacking energy: -144.329 Base-Backbone interact. energy: 1.694 local terms energy: -127.259201 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -39.851 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: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -508.438248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.438248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.988699 (E_RNA) where: Base-Base interactions energy: -374.564 where: short stacking energy: -138.028 Base-Backbone interact. energy: 0.376 local terms energy: -134.800319 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -40.323 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: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -495.715426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.715426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.765726 (E_RNA) where: Base-Base interactions energy: -360.205 where: short stacking energy: -136.808 Base-Backbone interact. energy: 1.052 local terms energy: -138.649690 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -344.695824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.695824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.074343 (E_RNA) where: Base-Base interactions energy: -253.053 where: short stacking energy: -90.529 Base-Backbone interact. energy: -0.758 local terms energy: -99.262677 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -22.891 Dist. restrs. and SS energy: 8.379 (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: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -588.610130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.610130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.916290 (E_RNA) where: Base-Base interactions energy: -419.153 where: short stacking energy: -164.514 Base-Backbone interact. energy: -0.000 local terms energy: -169.763403 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -48.782 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: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -579.832861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.832861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.429260 (E_RNA) where: Base-Base interactions energy: -425.229 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.002 local terms energy: -155.198826 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -558.555735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.555735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.053649 (E_RNA) where: Base-Base interactions energy: -415.409 where: short stacking energy: -161.455 Base-Backbone interact. energy: 0.574 local terms energy: -144.218950 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -42.687 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: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -561.226661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.226661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.330402 (E_RNA) where: Base-Base interactions energy: -420.726 where: short stacking energy: -160.812 Base-Backbone interact. energy: -0.050 local terms energy: -141.741885 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -559.368990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.368990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.793654 (E_RNA) where: Base-Base interactions energy: -412.945 where: short stacking energy: -160.981 Base-Backbone interact. energy: 1.212 local terms energy: -148.293148 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -505.742608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.742608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.300052 (E_RNA) where: Base-Base interactions energy: -367.903 where: short stacking energy: -138.755 Base-Backbone interact. energy: 2.877 local terms energy: -141.273983 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -36.426 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: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -530.674094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.674094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.367811 (E_RNA) where: Base-Base interactions energy: -398.848 where: short stacking energy: -147.421 Base-Backbone interact. energy: -0.117 local terms energy: -132.403457 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -39.158 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: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -497.566878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.566878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.041271 (E_RNA) where: Base-Base interactions energy: -368.637 where: short stacking energy: -135.336 Base-Backbone interact. energy: 2.151 local terms energy: -132.554836 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -482.095145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.095145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.257175 (E_RNA) where: Base-Base interactions energy: -349.556 where: short stacking energy: -132.112 Base-Backbone interact. energy: -0.179 local terms energy: -135.431581 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -326.890347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.890347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.441251 (E_RNA) where: Base-Base interactions energy: -235.336 where: short stacking energy: -97.223 Base-Backbone interact. energy: 0.236 local terms energy: -105.340815 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -25.522 Dist. restrs. and SS energy: 13.551 (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: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -587.748608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.748608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.098720 (E_RNA) where: Base-Base interactions energy: -430.540 where: short stacking energy: -171.733 Base-Backbone interact. energy: -0.001 local terms energy: -157.558450 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -47.508 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: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -583.148778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.148778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.377274 (E_RNA) where: Base-Base interactions energy: -426.220 where: short stacking energy: -166.328 Base-Backbone interact. energy: -0.000 local terms energy: -157.157250 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -562.797182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.797182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.016741 (E_RNA) where: Base-Base interactions energy: -414.043 where: short stacking energy: -156.567 Base-Backbone interact. energy: -1.577 local terms energy: -147.484153 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -563.097845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.097845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.476002 (E_RNA) where: Base-Base interactions energy: -417.489 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.044 local terms energy: -146.233562 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -552.158835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.158835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.535680 (E_RNA) where: Base-Base interactions energy: -406.491 where: short stacking energy: -156.910 Base-Backbone interact. energy: -0.488 local terms energy: -146.121040 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -517.116434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.116434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.583737 (E_RNA) where: Base-Base interactions energy: -380.681 where: short stacking energy: -139.452 Base-Backbone interact. energy: 2.650 local terms energy: -139.552095 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -41.567 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: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -484.332445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.332445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.243779 (E_RNA) where: Base-Base interactions energy: -351.519 where: short stacking energy: -132.550 Base-Backbone interact. energy: 1.211 local terms energy: -135.935803 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -487.309636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.309636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.775139 (E_RNA) where: Base-Base interactions energy: -360.936 where: short stacking energy: -135.367 Base-Backbone interact. energy: 0.653 local terms energy: -130.540420 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -477.331039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.331039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.389720 (E_RNA) where: Base-Base interactions energy: -351.307 where: short stacking energy: -127.830 Base-Backbone interact. energy: -0.219 local terms energy: -127.109902 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -349.873270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.873270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.978341 (E_RNA) where: Base-Base interactions energy: -252.319 where: short stacking energy: -107.476 Base-Backbone interact. energy: 1.021 local terms energy: -106.680365 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -28.983 Dist. restrs. and SS energy: 8.105 (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: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -588.579022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.579022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.900797 (E_RNA) where: Base-Base interactions energy: -421.623 where: short stacking energy: -159.892 Base-Backbone interact. energy: -0.415 local terms energy: -166.863110 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -592.270238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.270238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.334294 (E_RNA) where: Base-Base interactions energy: -424.977 where: short stacking energy: -162.997 Base-Backbone interact. energy: -0.001 local terms energy: -167.356579 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -574.722204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.722204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.918983 (E_RNA) where: Base-Base interactions energy: -425.908 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.002 local terms energy: -149.008248 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -558.264108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.264108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.765340 (E_RNA) where: Base-Base interactions energy: -411.860 where: short stacking energy: -157.189 Base-Backbone interact. energy: 0.237 local terms energy: -147.226569 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -527.521366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.521366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.450604 (E_RNA) where: Base-Base interactions energy: -381.475 where: short stacking energy: -143.390 Base-Backbone interact. energy: 0.010 local terms energy: -146.985439 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -547.980643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.980643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.174203 (E_RNA) where: Base-Base interactions energy: -414.821 where: short stacking energy: -157.633 Base-Backbone interact. energy: -0.119 local terms energy: -133.234135 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -492.028737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.028737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.131918 (E_RNA) where: Base-Base interactions energy: -363.458 where: short stacking energy: -141.281 Base-Backbone interact. energy: 0.845 local terms energy: -131.519167 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -477.721473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.721473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.172781 (E_RNA) where: Base-Base interactions energy: -347.038 where: short stacking energy: -127.769 Base-Backbone interact. energy: -0.691 local terms energy: -136.443262 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: 6.451 (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: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -469.493908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.493908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.671984 (E_RNA) where: Base-Base interactions energy: -348.710 where: short stacking energy: -124.343 Base-Backbone interact. energy: 1.049 local terms energy: -123.010726 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -350.841598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.841598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.319056 (E_RNA) where: Base-Base interactions energy: -272.671 where: short stacking energy: -90.886 Base-Backbone interact. energy: 1.424 local terms energy: -92.072016 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -15.246 Dist. restrs. and SS energy: 12.477 (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: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -592.219168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.219168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.487340 (E_RNA) where: Base-Base interactions energy: -426.947 where: short stacking energy: -169.129 Base-Backbone interact. energy: -0.001 local terms energy: -165.538863 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -50.556 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: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -585.568352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.568352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.908915 (E_RNA) where: Base-Base interactions energy: -421.865 where: short stacking energy: -166.616 Base-Backbone interact. energy: -0.041 local terms energy: -164.002965 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -578.032227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.032227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.492819 (E_RNA) where: Base-Base interactions energy: -415.127 where: short stacking energy: -159.912 Base-Backbone interact. energy: -0.001 local terms energy: -163.364600 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -50.245 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: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -536.564611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.564611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.462393 (E_RNA) where: Base-Base interactions energy: -382.916 where: short stacking energy: -148.960 Base-Backbone interact. energy: -0.143 local terms energy: -154.403648 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -41.467 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -547.395872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.395872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.017001 (E_RNA) where: Base-Base interactions energy: -396.646 where: short stacking energy: -146.439 Base-Backbone interact. energy: -0.673 local terms energy: -152.538487 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -42.373 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -551.529985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.529985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.812065 (E_RNA) where: Base-Base interactions energy: -409.930 where: short stacking energy: -158.076 Base-Backbone interact. energy: -0.001 local terms energy: -143.505774 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -490.058395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.058395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.415660 (E_RNA) where: Base-Base interactions energy: -366.778 where: short stacking energy: -132.610 Base-Backbone interact. energy: -0.284 local terms energy: -124.908080 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -493.540983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.540983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.970115 (E_RNA) where: Base-Base interactions energy: -375.513 where: short stacking energy: -135.135 Base-Backbone interact. energy: -0.952 local terms energy: -117.504885 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -34.314 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: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -482.848405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.848405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.177215 (E_RNA) where: Base-Base interactions energy: -353.551 where: short stacking energy: -127.238 Base-Backbone interact. energy: 0.585 local terms energy: -133.211067 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -367.226217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.226217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.900304 (E_RNA) where: Base-Base interactions energy: -262.376 where: short stacking energy: -89.160 Base-Backbone interact. energy: -1.920 local terms energy: -109.604198 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: 6.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -594.640734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.640734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.899133 (E_RNA) where: Base-Base interactions energy: -430.459 where: short stacking energy: -169.674 Base-Backbone interact. energy: -0.002 local terms energy: -164.438519 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -48.630 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: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -585.593362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.593362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.016231 (E_RNA) where: Base-Base interactions energy: -421.864 where: short stacking energy: -163.578 Base-Backbone interact. energy: -0.000 local terms energy: -164.151762 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -50.580 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: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -574.547264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.547264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.902999 (E_RNA) where: Base-Base interactions energy: -423.042 where: short stacking energy: -168.108 Base-Backbone interact. energy: -0.001 local terms energy: -151.859982 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -51.612 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: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -539.423647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.423647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.837412 (E_RNA) where: Base-Base interactions energy: -400.993 where: short stacking energy: -151.958 Base-Backbone interact. energy: -0.110 local terms energy: -138.734712 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -41.574 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: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -558.222699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.222699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.571911 (E_RNA) where: Base-Base interactions energy: -406.854 where: short stacking energy: -159.929 Base-Backbone interact. energy: -0.000 local terms energy: -151.717392 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -532.649302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.649302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.287931 (E_RNA) where: Base-Base interactions energy: -385.080 where: short stacking energy: -147.930 Base-Backbone interact. energy: 0.188 local terms energy: -148.395395 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -44.699 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: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -495.562408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.562408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.665278 (E_RNA) where: Base-Base interactions energy: -372.254 where: short stacking energy: -141.171 Base-Backbone interact. energy: -0.353 local terms energy: -124.057829 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -482.220762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.220762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.090970 (E_RNA) where: Base-Base interactions energy: -366.920 where: short stacking energy: -133.398 Base-Backbone interact. energy: 0.868 local terms energy: -122.032320 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.993 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -473.592722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.592722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.490970 (E_RNA) where: Base-Base interactions energy: -352.149 where: short stacking energy: -140.367 Base-Backbone interact. energy: -1.018 local terms energy: -125.323806 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -354.744064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.744064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.718009 (E_RNA) where: Base-Base interactions energy: -258.017 where: short stacking energy: -95.920 Base-Backbone interact. energy: 0.933 local terms energy: -103.633661 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -5.214 tors. eta vs tors. theta energy: -29.081 Dist. restrs. and SS energy: 5.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -595.766976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.766976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.554243 (E_RNA) where: Base-Base interactions energy: -423.854 where: short stacking energy: -170.128 Base-Backbone interact. energy: -0.199 local terms energy: -172.501060 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -50.903 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: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -585.936841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.936841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.324394 (E_RNA) where: Base-Base interactions energy: -424.897 where: short stacking energy: -167.456 Base-Backbone interact. energy: -0.001 local terms energy: -161.427134 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -578.453264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.453264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.745815 (E_RNA) where: Base-Base interactions energy: -422.906 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.239 local terms energy: -155.601307 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -50.205 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: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -577.849988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.849988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.275561 (E_RNA) where: Base-Base interactions energy: -419.713 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.002 local terms energy: -158.561287 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -49.228 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: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -535.437571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.437571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.705363 (E_RNA) where: Base-Base interactions energy: -400.259 where: short stacking energy: -148.559 Base-Backbone interact. energy: 0.243 local terms energy: -135.689107 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -41.604 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: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -500.132504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.132504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.007121 (E_RNA) where: Base-Base interactions energy: -361.092 where: short stacking energy: -142.242 Base-Backbone interact. energy: 0.475 local terms energy: -143.390038 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -36.878 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: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -516.983440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.983440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.643081 (E_RNA) where: Base-Base interactions energy: -389.214 where: short stacking energy: -144.836 Base-Backbone interact. energy: -0.517 local terms energy: -127.912509 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -462.315488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.315488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.535863 (E_RNA) where: Base-Base interactions energy: -341.320 where: short stacking energy: -132.099 Base-Backbone interact. energy: 0.343 local terms energy: -125.559391 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -32.328 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -498.020013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.020013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.509832 (E_RNA) where: Base-Base interactions energy: -378.839 where: short stacking energy: -138.884 Base-Backbone interact. energy: -1.295 local terms energy: -119.397088 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -385.913335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.913335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.208307 (E_RNA) where: Base-Base interactions energy: -290.356 where: short stacking energy: -101.079 Base-Backbone interact. energy: -1.398 local terms energy: -101.454131 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -16.610 Dist. restrs. and SS energy: 7.295 (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: 72 Temperature: 0.900000 Total energy: -588.209169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.209169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.661596 (E_RNA) where: Base-Base interactions energy: -428.618 where: short stacking energy: -165.956 Base-Backbone interact. energy: -0.016 local terms energy: -160.028061 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -578.909919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.909919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.057966 (E_RNA) where: Base-Base interactions energy: -427.059 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.042 local terms energy: -151.956731 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -47.525 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: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -578.897169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.897169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.256325 (E_RNA) where: Base-Base interactions energy: -423.254 where: short stacking energy: -161.177 Base-Backbone interact. energy: -0.001 local terms energy: -156.001486 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -49.117 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: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -575.262993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.262993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.825995 (E_RNA) where: Base-Base interactions energy: -421.699 where: short stacking energy: -163.569 Base-Backbone interact. energy: -0.001 local terms energy: -154.125631 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -51.264 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: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -541.408619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.408619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.788562 (E_RNA) where: Base-Base interactions energy: -395.195 where: short stacking energy: -153.200 Base-Backbone interact. energy: 0.181 local terms energy: -146.774569 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -42.782 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: 72 Temperature: 1.150000 Total energy: -503.612621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.612621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.307606 (E_RNA) where: Base-Base interactions energy: -375.270 where: short stacking energy: -140.311 Base-Backbone interact. energy: 0.359 local terms energy: -130.396011 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -38.142 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: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -523.854010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.854010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.544313 (E_RNA) where: Base-Base interactions energy: -379.102 where: short stacking energy: -137.207 Base-Backbone interact. energy: -0.431 local terms energy: -145.011486 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -478.219564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.219564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.199891 (E_RNA) where: Base-Base interactions energy: -344.460 where: short stacking energy: -122.634 Base-Backbone interact. energy: 4.121 local terms energy: -138.861366 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -35.088 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: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -492.186928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.186928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.003309 (E_RNA) where: Base-Base interactions energy: -357.595 where: short stacking energy: -137.660 Base-Backbone interact. energy: -2.202 local terms energy: -134.206346 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -39.639 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: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -389.657993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.657993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.267429 (E_RNA) where: Base-Base interactions energy: -295.498 where: short stacking energy: -100.115 Base-Backbone interact. energy: -0.093 local terms energy: -97.676375 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -24.589 Dist. restrs. and SS energy: 3.609 (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: 73 Temperature: 0.900000 Total energy: -604.694226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.694226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.785012 (E_RNA) where: Base-Base interactions energy: -434.567 where: short stacking energy: -172.541 Base-Backbone interact. energy: -0.122 local terms energy: -170.095892 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -592.643582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.643582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.807500 (E_RNA) where: Base-Base interactions energy: -423.183 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.148 local terms energy: -169.838957 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.164 (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: 73 Temperature: 1.000000 Total energy: -580.573431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.573431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.901987 (E_RNA) where: Base-Base interactions energy: -421.780 where: short stacking energy: -164.864 Base-Backbone interact. energy: -0.052 local terms energy: -159.069492 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -48.941 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: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -580.255088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.255088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.546975 (E_RNA) where: Base-Base interactions energy: -420.278 where: short stacking energy: -162.013 Base-Backbone interact. energy: -0.000 local terms energy: -160.268155 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -51.354 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: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -532.361848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.361848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.568649 (E_RNA) where: Base-Base interactions energy: -399.202 where: short stacking energy: -153.849 Base-Backbone interact. energy: 1.408 local terms energy: -134.775251 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -42.967 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -534.876857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.876857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.185655 (E_RNA) where: Base-Base interactions energy: -385.555 where: short stacking energy: -137.039 Base-Backbone interact. energy: -0.269 local terms energy: -149.361704 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -45.895 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: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -507.736324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.736324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.865294 (E_RNA) where: Base-Base interactions energy: -368.185 where: short stacking energy: -140.491 Base-Backbone interact. energy: 0.890 local terms energy: -142.569366 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 2.129 (S_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: 73 Temperature: 1.250000 Total energy: -495.334401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.334401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.588392 (E_RNA) where: Base-Base interactions energy: -360.576 where: short stacking energy: -136.106 Base-Backbone interact. energy: -1.230 local terms energy: -138.781734 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 5.254 (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: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -449.896422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.896422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.529115 (E_RNA) where: Base-Base interactions energy: -328.359 where: short stacking energy: -122.071 Base-Backbone interact. energy: 1.873 local terms energy: -127.042604 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -33.914 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -394.477356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.477356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.602191 (E_RNA) where: Base-Base interactions energy: -285.492 where: short stacking energy: -111.659 Base-Backbone interact. energy: 1.573 local terms energy: -117.683300 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -32.128 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: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -589.225453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.225453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.600935 (E_RNA) where: Base-Base interactions energy: -429.845 where: short stacking energy: -166.188 Base-Backbone interact. energy: -0.001 local terms energy: -159.755047 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -48.352 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: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -589.284492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.284492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.653109 (E_RNA) where: Base-Base interactions energy: -424.258 where: short stacking energy: -165.914 Base-Backbone interact. energy: -0.001 local terms energy: -165.394368 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -573.794765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.794765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.310430 (E_RNA) where: Base-Base interactions energy: -417.570 where: short stacking energy: -161.437 Base-Backbone interact. energy: -0.001 local terms energy: -156.739815 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -563.806570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.806570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.057163 (E_RNA) where: Base-Base interactions energy: -415.390 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.001 local terms energy: -148.666002 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -48.273 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: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -536.302713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.302713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.674091 (E_RNA) where: Base-Base interactions energy: -402.522 where: short stacking energy: -149.906 Base-Backbone interact. energy: -0.201 local terms energy: -137.885788 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.935 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -525.254988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.254988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.746457 (E_RNA) where: Base-Base interactions energy: -390.072 where: short stacking energy: -141.525 Base-Backbone interact. energy: 0.597 local terms energy: -136.270815 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -40.673 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: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -515.196254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.196254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.053435 (E_RNA) where: Base-Base interactions energy: -389.098 where: short stacking energy: -145.229 Base-Backbone interact. energy: -0.656 local terms energy: -126.299404 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -480.193081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.193081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.051498 (E_RNA) where: Base-Base interactions energy: -351.986 where: short stacking energy: -131.591 Base-Backbone interact. energy: -0.064 local terms energy: -130.001696 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -464.702124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.702124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.919026 (E_RNA) where: Base-Base interactions energy: -343.992 where: short stacking energy: -121.683 Base-Backbone interact. energy: 7.265 local terms energy: -131.192400 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -407.232928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.232928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.165394 (E_RNA) where: Base-Base interactions energy: -292.915 where: short stacking energy: -91.030 Base-Backbone interact. energy: 0.616 local terms energy: -120.866808 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -21.932 Dist. restrs. and SS energy: 5.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -591.322720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.322720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.474166 (E_RNA) where: Base-Base interactions energy: -434.566 where: short stacking energy: -169.645 Base-Backbone interact. energy: -0.004 local terms energy: -156.904275 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -49.782 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: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -588.569287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.569287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.840389 (E_RNA) where: Base-Base interactions energy: -421.154 where: short stacking energy: -160.868 Base-Backbone interact. energy: -0.001 local terms energy: -167.735499 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -583.361457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.361457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.584914 (E_RNA) where: Base-Base interactions energy: -425.535 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.000 local terms energy: -158.247921 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -562.119597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.119597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.526308 (E_RNA) where: Base-Base interactions energy: -413.268 where: short stacking energy: -158.857 Base-Backbone interact. energy: -0.012 local terms energy: -149.245731 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -48.670 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: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -561.289076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.289076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.804580 (E_RNA) where: Base-Base interactions energy: -415.869 where: short stacking energy: -163.529 Base-Backbone interact. energy: -0.001 local terms energy: -145.934720 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -521.216567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.216567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.591094 (E_RNA) where: Base-Base interactions energy: -388.429 where: short stacking energy: -142.516 Base-Backbone interact. energy: -0.349 local terms energy: -132.812667 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -41.367 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -506.870163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.870163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.818093 (E_RNA) where: Base-Base interactions energy: -374.214 where: short stacking energy: -141.211 Base-Backbone interact. energy: 2.124 local terms energy: -135.727247 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -492.717097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.717097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.537811 (E_RNA) where: Base-Base interactions energy: -368.906 where: short stacking energy: -141.097 Base-Backbone interact. energy: 0.499 local terms energy: -127.131172 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -38.383 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: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -474.904351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.904351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.800575 (E_RNA) where: Base-Base interactions energy: -349.686 where: short stacking energy: -136.696 Base-Backbone interact. energy: 1.923 local terms energy: -134.037436 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: 6.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -431.153068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.153068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.460809 (E_RNA) where: Base-Base interactions energy: -308.658 where: short stacking energy: -109.034 Base-Backbone interact. energy: 0.105 local terms energy: -124.908504 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -31.054 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -589.810430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.810430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.875474 (E_RNA) where: Base-Base interactions energy: -430.900 where: short stacking energy: -168.852 Base-Backbone interact. energy: -0.001 local terms energy: -159.057621 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -587.276873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.276873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.623903 (E_RNA) where: Base-Base interactions energy: -423.400 where: short stacking energy: -164.309 Base-Backbone interact. energy: -0.002 local terms energy: -164.222678 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -49.797 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: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -562.212403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.212403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.841494 (E_RNA) where: Base-Base interactions energy: -405.182 where: short stacking energy: -156.406 Base-Backbone interact. energy: -0.456 local terms energy: -157.203581 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -572.164048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.164048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.488512 (E_RNA) where: Base-Base interactions energy: -415.874 where: short stacking energy: -164.216 Base-Backbone interact. energy: -0.562 local terms energy: -156.052346 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -564.219183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.219183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.575113 (E_RNA) where: Base-Base interactions energy: -412.576 where: short stacking energy: -155.243 Base-Backbone interact. energy: 0.780 local terms energy: -152.779162 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -47.397 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: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -521.181188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.181188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.811491 (E_RNA) where: Base-Base interactions energy: -386.765 where: short stacking energy: -149.452 Base-Backbone interact. energy: -0.051 local terms energy: -134.995356 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -41.352 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: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -518.890110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.890110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.670224 (E_RNA) where: Base-Base interactions energy: -388.387 where: short stacking energy: -141.771 Base-Backbone interact. energy: 1.598 local terms energy: -132.881530 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -482.342920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.342920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.196761 (E_RNA) where: Base-Base interactions energy: -346.286 where: short stacking energy: -128.196 Base-Backbone interact. energy: -0.459 local terms energy: -137.451627 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -473.274131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.274131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.981144 (E_RNA) where: Base-Base interactions energy: -362.011 where: short stacking energy: -129.653 Base-Backbone interact. energy: 1.115 local terms energy: -113.084847 where: bonds (distance) C4'-P energy: -12.792 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -38.366 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: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -412.374740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.374740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.390300 (E_RNA) where: Base-Base interactions energy: -310.117 where: short stacking energy: -105.149 Base-Backbone interact. energy: 2.282 local terms energy: -108.554981 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -28.966 Dist. restrs. and SS energy: 4.016 (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: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -590.110519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.110519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.400188 (E_RNA) where: Base-Base interactions energy: -429.552 where: short stacking energy: -168.311 Base-Backbone interact. energy: -0.041 local terms energy: -161.297625 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -588.105373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.105373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.343626 (E_RNA) where: Base-Base interactions energy: -428.722 where: short stacking energy: -164.461 Base-Backbone interact. energy: -0.001 local terms energy: -159.620423 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -573.368882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.368882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.594688 (E_RNA) where: Base-Base interactions energy: -418.508 where: short stacking energy: -164.991 Base-Backbone interact. energy: -0.059 local terms energy: -155.027708 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -49.510 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: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -568.315698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.315698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.855859 (E_RNA) where: Base-Base interactions energy: -405.576 where: short stacking energy: -159.353 Base-Backbone interact. energy: -0.007 local terms energy: -163.378791 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -567.063448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.063448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.306468 (E_RNA) where: Base-Base interactions energy: -417.734 where: short stacking energy: -159.368 Base-Backbone interact. energy: -0.122 local terms energy: -149.449668 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -527.697810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.697810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.218605 (E_RNA) where: Base-Base interactions energy: -391.431 where: short stacking energy: -148.265 Base-Backbone interact. energy: 0.334 local terms energy: -137.120777 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -42.874 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: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -506.621253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.621253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.007432 (E_RNA) where: Base-Base interactions energy: -371.675 where: short stacking energy: -135.075 Base-Backbone interact. energy: -0.575 local terms energy: -134.757559 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -480.232272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.232272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.681150 (E_RNA) where: Base-Base interactions energy: -361.661 where: short stacking energy: -142.411 Base-Backbone interact. energy: -0.034 local terms energy: -121.985363 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -491.441096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.441096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.283637 (E_RNA) where: Base-Base interactions energy: -356.586 where: short stacking energy: -128.302 Base-Backbone interact. energy: 0.473 local terms energy: -137.171141 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -417.084341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.084341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.737055 (E_RNA) where: Base-Base interactions energy: -307.799 where: short stacking energy: -112.969 Base-Backbone interact. energy: -0.151 local terms energy: -113.787011 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -28.187 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -605.097195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.097195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.191963 (E_RNA) where: Base-Base interactions energy: -431.205 where: short stacking energy: -165.193 Base-Backbone interact. energy: -0.000 local terms energy: -173.986858 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -597.184112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.184112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.229645 (E_RNA) where: Base-Base interactions energy: -432.508 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.041 local terms energy: -164.680767 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -569.711109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.711109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.311958 (E_RNA) where: Base-Base interactions energy: -415.948 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.049 local terms energy: -154.314986 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -563.315037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.315037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.662380 (E_RNA) where: Base-Base interactions energy: -415.693 where: short stacking energy: -157.850 Base-Backbone interact. energy: -0.013 local terms energy: -147.956266 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -46.254 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: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -569.446160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.446160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.906568 (E_RNA) where: Base-Base interactions energy: -422.319 where: short stacking energy: -165.434 Base-Backbone interact. energy: -0.001 local terms energy: -147.587542 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -526.887572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.887572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.630560 (E_RNA) where: Base-Base interactions energy: -392.597 where: short stacking energy: -149.255 Base-Backbone interact. energy: -0.065 local terms energy: -134.968436 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -518.050880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.050880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.809075 (E_RNA) where: Base-Base interactions energy: -379.219 where: short stacking energy: -139.843 Base-Backbone interact. energy: -0.446 local terms energy: -139.143530 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -477.320351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.320351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.294995 (E_RNA) where: Base-Base interactions energy: -363.840 where: short stacking energy: -144.797 Base-Backbone interact. energy: 0.870 local terms energy: -115.324961 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -490.709567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.709567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.997408 (E_RNA) where: Base-Base interactions energy: -370.900 where: short stacking energy: -140.891 Base-Backbone interact. energy: 2.191 local terms energy: -123.288422 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -401.529414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.529414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.778191 (E_RNA) where: Base-Base interactions energy: -300.629 where: short stacking energy: -104.244 Base-Backbone interact. energy: 1.415 local terms energy: -108.564211 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -24.933 Dist. restrs. and SS energy: 6.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -595.591007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.591007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.793030 (E_RNA) where: Base-Base interactions energy: -424.637 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.003 local terms energy: -171.153486 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -47.573 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: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -590.709667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.709667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.115180 (E_RNA) where: Base-Base interactions energy: -422.070 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.214 local terms energy: -168.831770 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -577.150693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.150693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.403272 (E_RNA) where: Base-Base interactions energy: -421.825 where: short stacking energy: -165.168 Base-Backbone interact. energy: -0.004 local terms energy: -155.574121 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -569.836804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.836804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.797801 (E_RNA) where: Base-Base interactions energy: -416.392 where: short stacking energy: -164.125 Base-Backbone interact. energy: -0.159 local terms energy: -156.920669 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.673 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -550.993306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.993306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.159531 (E_RNA) where: Base-Base interactions energy: -402.101 where: short stacking energy: -151.377 Base-Backbone interact. energy: -0.040 local terms energy: -149.018446 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -48.157 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: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -520.149063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.149063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.941818 (E_RNA) where: Base-Base interactions energy: -381.734 where: short stacking energy: -138.427 Base-Backbone interact. energy: -0.161 local terms energy: -139.047190 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -502.368322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.368322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.528003 (E_RNA) where: Base-Base interactions energy: -365.043 where: short stacking energy: -135.069 Base-Backbone interact. energy: -0.293 local terms energy: -138.191979 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -490.209765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.209765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.140004 (E_RNA) where: Base-Base interactions energy: -353.611 where: short stacking energy: -126.454 Base-Backbone interact. energy: -0.616 local terms energy: -137.912351 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -476.651303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.651303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.129587 (E_RNA) where: Base-Base interactions energy: -351.239 where: short stacking energy: -135.811 Base-Backbone interact. energy: -0.163 local terms energy: -126.727910 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -402.597760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.597760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.792719 (E_RNA) where: Base-Base interactions energy: -304.075 where: short stacking energy: -109.523 Base-Backbone interact. energy: 3.627 local terms energy: -107.344662 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -25.273 Dist. restrs. and SS energy: 5.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -592.960536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.960536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.349872 (E_RNA) where: Base-Base interactions energy: -424.643 where: short stacking energy: -165.109 Base-Backbone interact. energy: -0.000 local terms energy: -168.706361 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -50.628 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: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -580.290427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.290427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.616436 (E_RNA) where: Base-Base interactions energy: -428.542 where: short stacking energy: -169.554 Base-Backbone interact. energy: -0.002 local terms energy: -152.072367 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -47.276 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: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -581.165177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.165177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.387614 (E_RNA) where: Base-Base interactions energy: -422.917 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.003 local terms energy: -158.467608 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -49.262 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: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -571.119264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.119264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.492511 (E_RNA) where: Base-Base interactions energy: -416.825 where: short stacking energy: -157.923 Base-Backbone interact. energy: -0.000 local terms energy: -156.890223 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -556.453902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.453902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.729636 (E_RNA) where: Base-Base interactions energy: -407.115 where: short stacking energy: -153.327 Base-Backbone interact. energy: -0.003 local terms energy: -149.611722 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -523.999918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.999918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.625696 (E_RNA) where: Base-Base interactions energy: -382.705 where: short stacking energy: -139.877 Base-Backbone interact. energy: 2.395 local terms energy: -144.314898 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -492.639377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.639377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.649771 (E_RNA) where: Base-Base interactions energy: -357.847 where: short stacking energy: -129.609 Base-Backbone interact. energy: -0.986 local terms energy: -134.816622 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -476.364145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.364145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.408093 (E_RNA) where: Base-Base interactions energy: -361.487 where: short stacking energy: -130.763 Base-Backbone interact. energy: -0.337 local terms energy: -115.867926 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -35.035 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -453.531374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.531374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.512813 (E_RNA) where: Base-Base interactions energy: -334.483 where: short stacking energy: -120.602 Base-Backbone interact. energy: 0.868 local terms energy: -122.897818 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -32.304 Dist. restrs. and SS energy: 2.981 (S_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: 80 Temperature: 1.350000 Total energy: -374.141728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.141728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.224229 (E_RNA) where: Base-Base interactions energy: -290.670 where: short stacking energy: -99.733 Base-Backbone interact. energy: -0.790 local terms energy: -88.763922 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -19.711 Dist. restrs. and SS energy: 6.083 (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: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -593.252301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.252301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.698069 (E_RNA) where: Base-Base interactions energy: -430.788 where: short stacking energy: -166.428 Base-Backbone interact. energy: -0.004 local terms energy: -164.140584 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -579.267877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.267877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.817446 (E_RNA) where: Base-Base interactions energy: -422.483 where: short stacking energy: -161.489 Base-Backbone interact. energy: -0.000 local terms energy: -157.686997 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -580.321576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.321576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.506104 (E_RNA) where: Base-Base interactions energy: -417.301 where: short stacking energy: -162.707 Base-Backbone interact. energy: -0.000 local terms energy: -163.204331 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -562.952322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.952322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.377047 (E_RNA) where: Base-Base interactions energy: -412.193 where: short stacking energy: -154.162 Base-Backbone interact. energy: -0.002 local terms energy: -151.182059 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -575.898035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.898035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.956586 (E_RNA) where: Base-Base interactions energy: -423.794 where: short stacking energy: -158.436 Base-Backbone interact. energy: -0.001 local terms energy: -152.161641 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -47.463 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: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -506.642124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.642124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.157452 (E_RNA) where: Base-Base interactions energy: -375.708 where: short stacking energy: -139.958 Base-Backbone interact. energy: -0.031 local terms energy: -131.418500 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -38.799 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: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -507.356122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.356122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.535273 (E_RNA) where: Base-Base interactions energy: -367.896 where: short stacking energy: -138.540 Base-Backbone interact. energy: 0.191 local terms energy: -139.830178 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -39.052 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: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -474.003387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.003387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.241510 (E_RNA) where: Base-Base interactions energy: -360.764 where: short stacking energy: -133.972 Base-Backbone interact. energy: -1.058 local terms energy: -114.419486 where: bonds (distance) C4'-P energy: -11.028 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -443.712266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.712266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.004908 (E_RNA) where: Base-Base interactions energy: -335.782 where: short stacking energy: -117.039 Base-Backbone interact. energy: 2.692 local terms energy: -113.922804 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -32.717 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -397.729591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.729591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.533799 (E_RNA) where: Base-Base interactions energy: -299.751 where: short stacking energy: -104.449 Base-Backbone interact. energy: 3.848 local terms energy: -107.630420 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -24.804 Dist. restrs. and SS energy: 5.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -594.110886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.110886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.510860 (E_RNA) where: Base-Base interactions energy: -425.127 where: short stacking energy: -165.794 Base-Backbone interact. energy: -0.882 local terms energy: -169.161726 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -587.502117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.502117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.665093 (E_RNA) where: Base-Base interactions energy: -428.288 where: short stacking energy: -163.895 Base-Backbone interact. energy: -0.197 local terms energy: -159.179604 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -49.747 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: 82 Temperature: 1.000000 Total energy: -563.712023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.712023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.267646 (E_RNA) where: Base-Base interactions energy: -414.352 where: short stacking energy: -163.363 Base-Backbone interact. energy: -0.072 local terms energy: -149.843680 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -50.199 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: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -574.033444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.033444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.241700 (E_RNA) where: Base-Base interactions energy: -422.088 where: short stacking energy: -168.591 Base-Backbone interact. energy: -0.001 local terms energy: -152.152435 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -50.061 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: 82 Temperature: 1.100000 Total energy: -582.189896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.189896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.361227 (E_RNA) where: Base-Base interactions energy: -425.127 where: short stacking energy: -165.715 Base-Backbone interact. energy: -0.289 local terms energy: -157.200392 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -510.177279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.177279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.941043 (E_RNA) where: Base-Base interactions energy: -372.549 where: short stacking energy: -137.181 Base-Backbone interact. energy: 0.040 local terms energy: -144.432494 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 6.764 (S_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: 82 Temperature: 1.200000 Total energy: -504.224811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.224811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.999478 (E_RNA) where: Base-Base interactions energy: -367.015 where: short stacking energy: -132.217 Base-Backbone interact. energy: 2.929 local terms energy: -140.913577 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -485.045576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.045576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.602996 (E_RNA) where: Base-Base interactions energy: -362.713 where: short stacking energy: -135.747 Base-Backbone interact. energy: -1.062 local terms energy: -121.827686 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -39.255 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: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -496.148889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.148889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.684819 (E_RNA) where: Base-Base interactions energy: -368.528 where: short stacking energy: -141.063 Base-Backbone interact. energy: -0.093 local terms energy: -129.116350 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -421.949889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.949889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.753517 (E_RNA) where: Base-Base interactions energy: -311.217 where: short stacking energy: -99.705 Base-Backbone interact. energy: -0.175 local terms energy: -114.362035 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -26.542 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -590.389092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.389092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.631490 (E_RNA) where: Base-Base interactions energy: -422.607 where: short stacking energy: -166.576 Base-Backbone interact. energy: -0.003 local terms energy: -168.021748 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -590.091368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.091368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.480246 (E_RNA) where: Base-Base interactions energy: -415.480 where: short stacking energy: -161.333 Base-Backbone interact. energy: -0.001 local terms energy: -174.998874 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -52.564 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: 83 Temperature: 1.000000 Total energy: -569.988644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.988644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.039190 (E_RNA) where: Base-Base interactions energy: -417.916 where: short stacking energy: -160.911 Base-Backbone interact. energy: -0.010 local terms energy: -152.113652 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -50.736 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: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -576.686599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.686599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.789696 (E_RNA) where: Base-Base interactions energy: -421.366 where: short stacking energy: -161.446 Base-Backbone interact. energy: -0.000 local terms energy: -156.535415 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -571.164247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.164247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.690942 (E_RNA) where: Base-Base interactions energy: -413.596 where: short stacking energy: -161.817 Base-Backbone interact. energy: -0.004 local terms energy: -158.091542 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -501.322849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.322849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.796302 (E_RNA) where: Base-Base interactions energy: -368.167 where: short stacking energy: -134.409 Base-Backbone interact. energy: 0.674 local terms energy: -134.302777 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -550.489911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.489911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.951289 (E_RNA) where: Base-Base interactions energy: -410.510 where: short stacking energy: -155.316 Base-Backbone interact. energy: -0.041 local terms energy: -140.400143 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -50.599 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: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -497.330639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.330639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.294242 (E_RNA) where: Base-Base interactions energy: -363.347 where: short stacking energy: -133.162 Base-Backbone interact. energy: -0.697 local terms energy: -135.560114 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -477.013830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.013830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.339307 (E_RNA) where: Base-Base interactions energy: -346.898 where: short stacking energy: -127.329 Base-Backbone interact. energy: -0.096 local terms energy: -130.345510 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -385.036869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.036869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.649181 (E_RNA) where: Base-Base interactions energy: -285.356 where: short stacking energy: -104.490 Base-Backbone interact. energy: 0.357 local terms energy: -106.650399 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -20.200 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: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -588.712765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.712765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.020502 (E_RNA) where: Base-Base interactions energy: -423.868 where: short stacking energy: -166.357 Base-Backbone interact. energy: -0.157 local terms energy: -164.997401 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -586.118533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.118533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.296561 (E_RNA) where: Base-Base interactions energy: -423.169 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.000 local terms energy: -163.127648 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -571.234536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.234536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.594224 (E_RNA) where: Base-Base interactions energy: -419.571 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.415 local terms energy: -151.608568 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -566.657868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.657868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.133650 (E_RNA) where: Base-Base interactions energy: -416.840 where: short stacking energy: -163.224 Base-Backbone interact. energy: -0.005 local terms energy: -150.288849 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -50.242 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: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -517.199617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.199617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.887775 (E_RNA) where: Base-Base interactions energy: -377.292 where: short stacking energy: -137.606 Base-Backbone interact. energy: 1.180 local terms energy: -141.776324 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -560.099895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.099895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.147851 (E_RNA) where: Base-Base interactions energy: -402.066 where: short stacking energy: -154.643 Base-Backbone interact. energy: -0.497 local terms energy: -157.585424 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -49.440 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: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -549.016599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.016599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.368512 (E_RNA) where: Base-Base interactions energy: -413.096 where: short stacking energy: -162.179 Base-Backbone interact. energy: -0.007 local terms energy: -136.265389 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -502.449002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.449002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.502047 (E_RNA) where: Base-Base interactions energy: -366.019 where: short stacking energy: -137.383 Base-Backbone interact. energy: 0.494 local terms energy: -139.356662 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -488.049312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.049312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.433481 (E_RNA) where: Base-Base interactions energy: -368.149 where: short stacking energy: -136.005 Base-Backbone interact. energy: -0.530 local terms energy: -120.754529 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -344.218397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.218397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.718282 (E_RNA) where: Base-Base interactions energy: -244.961 where: short stacking energy: -91.775 Base-Backbone interact. energy: -2.025 local terms energy: -106.732143 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -24.480 Dist. restrs. and SS energy: 9.500 (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: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -585.341242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.341242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.546044 (E_RNA) where: Base-Base interactions energy: -422.361 where: short stacking energy: -161.813 Base-Backbone interact. energy: -0.005 local terms energy: -163.179395 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -580.500204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.500204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.929982 (E_RNA) where: Base-Base interactions energy: -421.214 where: short stacking energy: -161.107 Base-Backbone interact. energy: -0.001 local terms energy: -159.895802 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -571.332678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.332678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.485397 (E_RNA) where: Base-Base interactions energy: -425.065 where: short stacking energy: -165.065 Base-Backbone interact. energy: -0.165 local terms energy: -146.255307 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -557.202492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.202492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.881483 (E_RNA) where: Base-Base interactions energy: -414.090 where: short stacking energy: -154.496 Base-Backbone interact. energy: -0.004 local terms energy: -143.787141 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -517.938722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.938722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.864049 (E_RNA) where: Base-Base interactions energy: -375.830 where: short stacking energy: -139.080 Base-Backbone interact. energy: 0.810 local terms energy: -143.844202 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -559.514191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.514191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.777265 (E_RNA) where: Base-Base interactions energy: -408.526 where: short stacking energy: -156.359 Base-Backbone interact. energy: -0.001 local terms energy: -151.250508 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -551.858825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.858825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.835922 (E_RNA) where: Base-Base interactions energy: -402.279 where: short stacking energy: -162.987 Base-Backbone interact. energy: -0.242 local terms energy: -150.315252 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -46.243 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: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -499.577443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.577443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.785880 (E_RNA) where: Base-Base interactions energy: -372.274 where: short stacking energy: -138.665 Base-Backbone interact. energy: 1.885 local terms energy: -130.396669 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -488.227767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.227767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.305915 (E_RNA) where: Base-Base interactions energy: -351.372 where: short stacking energy: -130.821 Base-Backbone interact. energy: 2.107 local terms energy: -140.041219 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -36.582 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: 85 Temperature: 1.350000 Total energy: -334.764580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.764580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.515931 (E_RNA) where: Base-Base interactions energy: -242.906 where: short stacking energy: -93.270 Base-Backbone interact. energy: 0.510 local terms energy: -105.119609 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -21.791 Dist. restrs. and SS energy: 12.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -592.595331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.595331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.943544 (E_RNA) where: Base-Base interactions energy: -428.190 where: short stacking energy: -163.660 Base-Backbone interact. energy: -0.003 local terms energy: -164.790377 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -575.054755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.054755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.250685 (E_RNA) where: Base-Base interactions energy: -421.431 where: short stacking energy: -160.877 Base-Backbone interact. energy: -0.576 local terms energy: -153.243720 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -49.027 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: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -568.475163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.475163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.731443 (E_RNA) where: Base-Base interactions energy: -417.890 where: short stacking energy: -157.997 Base-Backbone interact. energy: -0.161 local terms energy: -150.680237 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -49.113 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: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -567.937844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.937844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.015963 (E_RNA) where: Base-Base interactions energy: -419.736 where: short stacking energy: -157.709 Base-Backbone interact. energy: -0.005 local terms energy: -148.274977 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -557.105569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.105569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.440288 (E_RNA) where: Base-Base interactions energy: -416.056 where: short stacking energy: -166.797 Base-Backbone interact. energy: -0.001 local terms energy: -141.382575 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -498.789539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.789539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.665347 (E_RNA) where: Base-Base interactions energy: -364.944 where: short stacking energy: -144.025 Base-Backbone interact. energy: -0.758 local terms energy: -135.963388 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -38.856 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: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -557.886627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.886627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.843962 (E_RNA) where: Base-Base interactions energy: -402.922 where: short stacking energy: -165.629 Base-Backbone interact. energy: -0.019 local terms energy: -155.903067 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -53.220 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -490.121399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.121399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.741878 (E_RNA) where: Base-Base interactions energy: -367.054 where: short stacking energy: -135.089 Base-Backbone interact. energy: -0.743 local terms energy: -123.944559 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -496.444343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.444343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.435961 (E_RNA) where: Base-Base interactions energy: -367.690 where: short stacking energy: -132.378 Base-Backbone interact. energy: 0.600 local terms energy: -130.346486 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -398.348689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.348689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.160281 (E_RNA) where: Base-Base interactions energy: -298.784 where: short stacking energy: -104.376 Base-Backbone interact. energy: 0.812 local terms energy: -108.189033 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -26.606 Dist. restrs. and SS energy: 7.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -593.017577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.017577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.160779 (E_RNA) where: Base-Base interactions energy: -434.136 where: short stacking energy: -166.930 Base-Backbone interact. energy: -0.001 local terms energy: -160.321097 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -574.660487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.660487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.899008 (E_RNA) where: Base-Base interactions energy: -420.997 where: short stacking energy: -161.182 Base-Backbone interact. energy: -0.061 local terms energy: -153.841373 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -50.056 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: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -560.264064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.264064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.646627 (E_RNA) where: Base-Base interactions energy: -406.885 where: short stacking energy: -154.364 Base-Backbone interact. energy: 0.425 local terms energy: -154.956894 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -569.557671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.557671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.704543 (E_RNA) where: Base-Base interactions energy: -408.796 where: short stacking energy: -153.410 Base-Backbone interact. energy: -0.001 local terms energy: -160.907545 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -49.312 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: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -559.522016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.522016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.087861 (E_RNA) where: Base-Base interactions energy: -413.383 where: short stacking energy: -165.625 Base-Backbone interact. energy: -0.003 local terms energy: -146.701710 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -575.121556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.121556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.335326 (E_RNA) where: Base-Base interactions energy: -413.713 where: short stacking energy: -161.446 Base-Backbone interact. energy: -0.001 local terms energy: -161.621536 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -485.493783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.493783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.192757 (E_RNA) where: Base-Base interactions energy: -349.579 where: short stacking energy: -135.917 Base-Backbone interact. energy: -0.022 local terms energy: -140.591879 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -467.850875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.850875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.146787 (E_RNA) where: Base-Base interactions energy: -343.239 where: short stacking energy: -124.182 Base-Backbone interact. energy: 0.222 local terms energy: -129.129396 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -479.793581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.793581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.226070 (E_RNA) where: Base-Base interactions energy: -363.380 where: short stacking energy: -129.370 Base-Backbone interact. energy: -0.263 local terms energy: -117.582713 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -389.542786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.542786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.742969 (E_RNA) where: Base-Base interactions energy: -281.231 where: short stacking energy: -91.245 Base-Backbone interact. energy: 1.304 local terms energy: -112.816186 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -26.261 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -591.747339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.747339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.850450 (E_RNA) where: Base-Base interactions energy: -427.224 where: short stacking energy: -157.919 Base-Backbone interact. energy: 0.071 local terms energy: -165.483548 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -574.715986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.715986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.104992 (E_RNA) where: Base-Base interactions energy: -422.095 where: short stacking energy: -162.655 Base-Backbone interact. energy: -0.015 local terms energy: -152.994873 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -49.918 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: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -575.530705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.530705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.651795 (E_RNA) where: Base-Base interactions energy: -413.922 where: short stacking energy: -160.638 Base-Backbone interact. energy: -0.001 local terms energy: -162.944653 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -566.769628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.769628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.999846 (E_RNA) where: Base-Base interactions energy: -410.211 where: short stacking energy: -157.141 Base-Backbone interact. energy: -0.051 local terms energy: -156.737803 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -564.287542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.287542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.721182 (E_RNA) where: Base-Base interactions energy: -419.724 where: short stacking energy: -166.518 Base-Backbone interact. energy: -0.001 local terms energy: -144.996114 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -50.446 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: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -573.561313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.561313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.673352 (E_RNA) where: Base-Base interactions energy: -420.559 where: short stacking energy: -169.309 Base-Backbone interact. energy: -0.001 local terms energy: -153.113714 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -50.440 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: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -486.974596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.974596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.865990 (E_RNA) where: Base-Base interactions energy: -345.114 where: short stacking energy: -123.410 Base-Backbone interact. energy: 0.211 local terms energy: -142.962687 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -488.784837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.784837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.960432 (E_RNA) where: Base-Base interactions energy: -363.442 where: short stacking energy: -129.930 Base-Backbone interact. energy: -0.226 local terms energy: -126.292264 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -38.196 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: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -482.361214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.361214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.936731 (E_RNA) where: Base-Base interactions energy: -351.059 where: short stacking energy: -126.597 Base-Backbone interact. energy: 0.428 local terms energy: -135.025517 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.720 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -403.202533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.202533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.197999 (E_RNA) where: Base-Base interactions energy: -305.495 where: short stacking energy: -114.060 Base-Backbone interact. energy: 2.051 local terms energy: -112.753432 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -29.309 Dist. restrs. and SS energy: 12.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -596.439556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.439556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.545421 (E_RNA) where: Base-Base interactions energy: -421.957 where: short stacking energy: -165.629 Base-Backbone interact. energy: -0.241 local terms energy: -174.346815 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -581.118718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.118718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.425353 (E_RNA) where: Base-Base interactions energy: -418.304 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.001 local terms energy: -163.120158 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -580.913466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.913466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.201610 (E_RNA) where: Base-Base interactions energy: -424.518 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.125 local terms energy: -156.558242 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -50.141 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: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -572.677030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.677030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.033244 (E_RNA) where: Base-Base interactions energy: -416.657 where: short stacking energy: -161.672 Base-Backbone interact. energy: -0.000 local terms energy: -156.375687 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -554.192248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.192248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.827051 (E_RNA) where: Base-Base interactions energy: -412.660 where: short stacking energy: -156.360 Base-Backbone interact. energy: -0.007 local terms energy: -142.159970 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -561.678819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.678819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.105960 (E_RNA) where: Base-Base interactions energy: -415.483 where: short stacking energy: -162.958 Base-Backbone interact. energy: -0.005 local terms energy: -146.617920 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -50.693 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: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -505.989035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.989035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.777690 (E_RNA) where: Base-Base interactions energy: -377.712 where: short stacking energy: -146.892 Base-Backbone interact. energy: -0.305 local terms energy: -128.760505 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -43.146 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: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -490.394159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.394159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.008601 (E_RNA) where: Base-Base interactions energy: -357.886 where: short stacking energy: -133.552 Base-Backbone interact. energy: 0.225 local terms energy: -133.346863 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -494.866381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.866381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.163582 (E_RNA) where: Base-Base interactions energy: -368.685 where: short stacking energy: -140.883 Base-Backbone interact. energy: 0.327 local terms energy: -129.000396 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -429.729633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.729633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.598407 (E_RNA) where: Base-Base interactions energy: -324.402 where: short stacking energy: -115.765 Base-Backbone interact. energy: 0.005 local terms energy: -107.200818 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -27.534 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -586.895981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.895981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.190077 (E_RNA) where: Base-Base interactions energy: -419.319 where: short stacking energy: -159.458 Base-Backbone interact. energy: -0.294 local terms energy: -167.576902 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -51.556 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: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -579.941202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.941202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.133786 (E_RNA) where: Base-Base interactions energy: -419.623 where: short stacking energy: -163.428 Base-Backbone interact. energy: -0.291 local terms energy: -160.218940 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -575.440555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.440555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.618980 (E_RNA) where: Base-Base interactions energy: -413.660 where: short stacking energy: -158.229 Base-Backbone interact. energy: 0.131 local terms energy: -162.090363 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -50.704 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: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -576.552617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.552617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.880362 (E_RNA) where: Base-Base interactions energy: -411.752 where: short stacking energy: -154.791 Base-Backbone interact. energy: -0.001 local terms energy: -165.127336 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -574.485334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.485334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.733941 (E_RNA) where: Base-Base interactions energy: -415.266 where: short stacking energy: -157.332 Base-Backbone interact. energy: -0.577 local terms energy: -158.891708 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -52.080 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -554.552215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.552215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.870662 (E_RNA) where: Base-Base interactions energy: -413.769 where: short stacking energy: -155.224 Base-Backbone interact. energy: -0.001 local terms energy: -141.100495 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -508.214678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.214678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.508903 (E_RNA) where: Base-Base interactions energy: -367.718 where: short stacking energy: -134.656 Base-Backbone interact. energy: 0.612 local terms energy: -142.402975 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -488.592768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.592768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.077615 (E_RNA) where: Base-Base interactions energy: -352.109 where: short stacking energy: -124.410 Base-Backbone interact. energy: 1.383 local terms energy: -138.351327 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -39.051 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -472.495201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.495201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.597741 (E_RNA) where: Base-Base interactions energy: -336.334 where: short stacking energy: -122.697 Base-Backbone interact. energy: 0.078 local terms energy: -140.341227 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -36.986 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: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -419.707356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.707356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.935785 (E_RNA) where: Base-Base interactions energy: -315.917 where: short stacking energy: -118.247 Base-Backbone interact. energy: 5.444 local terms energy: -111.463214 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -30.694 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -595.047162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.047162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.221883 (E_RNA) where: Base-Base interactions energy: -425.359 where: short stacking energy: -164.243 Base-Backbone interact. energy: -0.003 local terms energy: -169.859356 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -50.372 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: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -578.806313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.806313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.777229 (E_RNA) where: Base-Base interactions energy: -421.068 where: short stacking energy: -166.313 Base-Backbone interact. energy: -0.004 local terms energy: -158.705457 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -579.513574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.513574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.753548 (E_RNA) where: Base-Base interactions energy: -411.427 where: short stacking energy: -163.690 Base-Backbone interact. energy: -0.006 local terms energy: -168.320139 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -570.443968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.443968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.056798 (E_RNA) where: Base-Base interactions energy: -415.033 where: short stacking energy: -159.490 Base-Backbone interact. energy: -0.000 local terms energy: -156.023527 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -565.720023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.720023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.023877 (E_RNA) where: Base-Base interactions energy: -409.777 where: short stacking energy: -159.464 Base-Backbone interact. energy: -0.164 local terms energy: -156.082892 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -51.241 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: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -554.417001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.417001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.803956 (E_RNA) where: Base-Base interactions energy: -407.274 where: short stacking energy: -157.974 Base-Backbone interact. energy: 1.112 local terms energy: -148.641914 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -499.821973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.821973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.903792 (E_RNA) where: Base-Base interactions energy: -364.289 where: short stacking energy: -136.327 Base-Backbone interact. energy: 0.359 local terms energy: -136.995433 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -486.613417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.613417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.484312 (E_RNA) where: Base-Base interactions energy: -359.326 where: short stacking energy: -132.474 Base-Backbone interact. energy: 0.633 local terms energy: -133.791702 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -479.380463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.380463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.462641 (E_RNA) where: Base-Base interactions energy: -348.997 where: short stacking energy: -126.496 Base-Backbone interact. energy: 0.531 local terms energy: -132.996701 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -417.888091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.888091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.754704 (E_RNA) where: Base-Base interactions energy: -314.401 where: short stacking energy: -117.893 Base-Backbone interact. energy: 5.408 local terms energy: -112.761419 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -28.839 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -588.094026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.094026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.546076 (E_RNA) where: Base-Base interactions energy: -424.740 where: short stacking energy: -161.577 Base-Backbone interact. energy: -0.001 local terms energy: -164.137085 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -580.416284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.416284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.780143 (E_RNA) where: Base-Base interactions energy: -409.471 where: short stacking energy: -160.182 Base-Backbone interact. energy: -0.089 local terms energy: -172.671833 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -576.989476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.989476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.360400 (E_RNA) where: Base-Base interactions energy: -420.838 where: short stacking energy: -163.166 Base-Backbone interact. energy: -0.001 local terms energy: -156.520743 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -50.216 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: 92 Temperature: 1.050000 Total energy: -564.791505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.791505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.959626 (E_RNA) where: Base-Base interactions energy: -415.535 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.293 local terms energy: -149.131609 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -48.315 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: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -562.721095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.721095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.273981 (E_RNA) where: Base-Base interactions energy: -409.286 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.002 local terms energy: -155.750466 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.764 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -556.380950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.380950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.786309 (E_RNA) where: Base-Base interactions energy: -404.275 where: short stacking energy: -156.365 Base-Backbone interact. energy: -0.167 local terms energy: -153.213620 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -505.524363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.524363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.922947 (E_RNA) where: Base-Base interactions energy: -372.806 where: short stacking energy: -140.552 Base-Backbone interact. energy: -0.500 local terms energy: -134.616747 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -491.643785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.643785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.471161 (E_RNA) where: Base-Base interactions energy: -367.212 where: short stacking energy: -129.587 Base-Backbone interact. energy: -0.115 local terms energy: -125.143540 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -484.671055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.671055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.421245 (E_RNA) where: Base-Base interactions energy: -365.435 where: short stacking energy: -135.972 Base-Backbone interact. energy: 0.518 local terms energy: -120.504377 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -39.773 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: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -427.915543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.915543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.444241 (E_RNA) where: Base-Base interactions energy: -319.195 where: short stacking energy: -114.593 Base-Backbone interact. energy: 0.487 local terms energy: -112.736314 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -25.180 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -589.662982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.662982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.951706 (E_RNA) where: Base-Base interactions energy: -426.682 where: short stacking energy: -165.649 Base-Backbone interact. energy: -0.003 local terms energy: -163.266636 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -582.569889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.569889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.728530 (E_RNA) where: Base-Base interactions energy: -424.282 where: short stacking energy: -165.156 Base-Backbone interact. energy: -0.001 local terms energy: -158.445400 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -574.532404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.532404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.927182 (E_RNA) where: Base-Base interactions energy: -416.319 where: short stacking energy: -160.070 Base-Backbone interact. energy: -0.002 local terms energy: -159.334873 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -576.006099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.006099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.226063 (E_RNA) where: Base-Base interactions energy: -419.602 where: short stacking energy: -167.806 Base-Backbone interact. energy: -0.009 local terms energy: -156.615027 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -50.904 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: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -564.509128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.509128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.119615 (E_RNA) where: Base-Base interactions energy: -401.511 where: short stacking energy: -158.579 Base-Backbone interact. energy: -0.355 local terms energy: -163.253928 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -49.060 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: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -565.869479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.869479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.082443 (E_RNA) where: Base-Base interactions energy: -413.254 where: short stacking energy: -152.985 Base-Backbone interact. energy: -0.244 local terms energy: -152.860990 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -506.490443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.490443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.264964 (E_RNA) where: Base-Base interactions energy: -373.663 where: short stacking energy: -138.164 Base-Backbone interact. energy: -0.292 local terms energy: -134.309850 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -499.574321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.574321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.649963 (E_RNA) where: Base-Base interactions energy: -360.896 where: short stacking energy: -136.200 Base-Backbone interact. energy: 1.964 local terms energy: -141.718590 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -494.825916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.825916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.679476 (E_RNA) where: Base-Base interactions energy: -355.369 where: short stacking energy: -129.797 Base-Backbone interact. energy: 1.809 local terms energy: -143.118984 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -412.680926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.680926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.359031 (E_RNA) where: Base-Base interactions energy: -321.178 where: short stacking energy: -114.719 Base-Backbone interact. energy: 0.083 local terms energy: -92.263585 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -26.114 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: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -581.551977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.551977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.833419 (E_RNA) where: Base-Base interactions energy: -419.796 where: short stacking energy: -157.856 Base-Backbone interact. energy: -0.001 local terms energy: -162.036878 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -588.925419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.925419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.160229 (E_RNA) where: Base-Base interactions energy: -423.120 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.009 local terms energy: -166.031033 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -51.792 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: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -581.704974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.704974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.117178 (E_RNA) where: Base-Base interactions energy: -415.288 where: short stacking energy: -162.082 Base-Backbone interact. energy: -0.002 local terms energy: -166.827120 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -563.866369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.866369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.272345 (E_RNA) where: Base-Base interactions energy: -414.088 where: short stacking energy: -158.851 Base-Backbone interact. energy: -0.122 local terms energy: -150.061684 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -47.573 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: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -564.525891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.525891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.057428 (E_RNA) where: Base-Base interactions energy: -410.288 where: short stacking energy: -156.651 Base-Backbone interact. energy: -0.240 local terms energy: -154.570557 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -574.844571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.844571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.185921 (E_RNA) where: Base-Base interactions energy: -419.827 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.027 local terms energy: -155.331611 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -51.051 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: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -499.420743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.420743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.337469 (E_RNA) where: Base-Base interactions energy: -375.845 where: short stacking energy: -142.063 Base-Backbone interact. energy: -0.594 local terms energy: -125.051492 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -497.116228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.116228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.818865 (E_RNA) where: Base-Base interactions energy: -359.482 where: short stacking energy: -130.078 Base-Backbone interact. energy: 0.480 local terms energy: -139.816913 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -490.483967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.483967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.841249 (E_RNA) where: Base-Base interactions energy: -365.353 where: short stacking energy: -132.327 Base-Backbone interact. energy: 4.695 local terms energy: -130.183163 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -37.696 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: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -383.036327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.036327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.194473 (E_RNA) where: Base-Base interactions energy: -273.574 where: short stacking energy: -98.662 Base-Backbone interact. energy: 1.084 local terms energy: -118.704666 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -27.012 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: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -592.112515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.112515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.374079 (E_RNA) where: Base-Base interactions energy: -431.049 where: short stacking energy: -164.977 Base-Backbone interact. energy: -0.577 local terms energy: -160.747969 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -49.250 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: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -584.017715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.017715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.693020 (E_RNA) where: Base-Base interactions energy: -425.408 where: short stacking energy: -167.804 Base-Backbone interact. energy: -0.001 local terms energy: -159.284334 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -50.390 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: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -574.806131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.806131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.278390 (E_RNA) where: Base-Base interactions energy: -419.139 where: short stacking energy: -160.359 Base-Backbone interact. energy: -0.003 local terms energy: -156.830628 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -574.482750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.482750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.982388 (E_RNA) where: Base-Base interactions energy: -422.267 where: short stacking energy: -164.955 Base-Backbone interact. energy: -0.000 local terms energy: -154.845792 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.131 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -558.755172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.755172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.824654 (E_RNA) where: Base-Base interactions energy: -415.322 where: short stacking energy: -158.540 Base-Backbone interact. energy: 0.139 local terms energy: -143.642086 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -48.325 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: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -559.563071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.563071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.063858 (E_RNA) where: Base-Base interactions energy: -409.143 where: short stacking energy: -159.764 Base-Backbone interact. energy: -0.009 local terms energy: -150.912510 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -481.790532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.790532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.406161 (E_RNA) where: Base-Base interactions energy: -352.204 where: short stacking energy: -133.942 Base-Backbone interact. energy: 0.861 local terms energy: -133.360540 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -505.176062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.176062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.723028 (E_RNA) where: Base-Base interactions energy: -367.272 where: short stacking energy: -126.755 Base-Backbone interact. energy: -0.932 local terms energy: -137.518337 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -39.108 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: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -486.134482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.134482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.285228 (E_RNA) where: Base-Base interactions energy: -356.932 where: short stacking energy: -135.259 Base-Backbone interact. energy: -0.052 local terms energy: -130.301197 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -372.742230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.742230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.310812 (E_RNA) where: Base-Base interactions energy: -277.894 where: short stacking energy: -103.797 Base-Backbone interact. energy: -0.132 local terms energy: -103.285377 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -19.834 Dist. restrs. and SS energy: 8.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -587.812575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.812575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.880009 (E_RNA) where: Base-Base interactions energy: -424.788 where: short stacking energy: -165.191 Base-Backbone interact. energy: -0.124 local terms energy: -162.968697 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -580.459189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.459189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.632009 (E_RNA) where: Base-Base interactions energy: -425.688 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.000 local terms energy: -154.943707 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -49.209 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: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -571.377378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.377378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.464223 (E_RNA) where: Base-Base interactions energy: -423.922 where: short stacking energy: -164.452 Base-Backbone interact. energy: -0.001 local terms energy: -147.541625 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -51.481 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: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -573.318885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.318885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.565959 (E_RNA) where: Base-Base interactions energy: -425.156 where: short stacking energy: -161.196 Base-Backbone interact. energy: -0.001 local terms energy: -148.703732 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -559.666209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.666209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.145663 (E_RNA) where: Base-Base interactions energy: -413.499 where: short stacking energy: -159.932 Base-Backbone interact. energy: -0.001 local terms energy: -147.193970 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -555.371197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.371197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.747474 (E_RNA) where: Base-Base interactions energy: -406.536 where: short stacking energy: -155.204 Base-Backbone interact. energy: -0.041 local terms energy: -149.170410 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -514.252428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.252428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.568343 (E_RNA) where: Base-Base interactions energy: -376.760 where: short stacking energy: -135.946 Base-Backbone interact. energy: -0.832 local terms energy: -136.975739 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -475.407943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.407943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.268183 (E_RNA) where: Base-Base interactions energy: -350.420 where: short stacking energy: -136.428 Base-Backbone interact. energy: 0.853 local terms energy: -129.701544 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -485.803672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.803672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.128933 (E_RNA) where: Base-Base interactions energy: -355.201 where: short stacking energy: -139.152 Base-Backbone interact. energy: 2.454 local terms energy: -135.381577 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -42.682 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -376.444046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.444046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.348719 (E_RNA) where: Base-Base interactions energy: -281.900 where: short stacking energy: -102.498 Base-Backbone interact. energy: -0.518 local terms energy: -109.930906 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -27.553 Dist. restrs. and SS energy: 15.905 (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: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -592.522534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.522534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.558370 (E_RNA) where: Base-Base interactions energy: -424.664 where: short stacking energy: -165.898 Base-Backbone interact. energy: -0.238 local terms energy: -167.656223 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -578.101263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.101263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.194306 (E_RNA) where: Base-Base interactions energy: -415.549 where: short stacking energy: -159.179 Base-Backbone interact. energy: -0.588 local terms energy: -162.057358 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -579.916887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.916887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.163212 (E_RNA) where: Base-Base interactions energy: -422.473 where: short stacking energy: -166.558 Base-Backbone interact. energy: -0.000 local terms energy: -157.689438 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -563.825136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.825136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.876976 (E_RNA) where: Base-Base interactions energy: -410.889 where: short stacking energy: -157.130 Base-Backbone interact. energy: 2.257 local terms energy: -157.506046 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.261 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -564.428989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.428989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.770615 (E_RNA) where: Base-Base interactions energy: -417.809 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.239 local terms energy: -146.931247 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -562.359825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.359825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.661696 (E_RNA) where: Base-Base interactions energy: -414.254 where: short stacking energy: -160.730 Base-Backbone interact. energy: -0.001 local terms energy: -148.406459 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -50.760 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: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -500.762378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.762378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.748151 (E_RNA) where: Base-Base interactions energy: -374.696 where: short stacking energy: -132.959 Base-Backbone interact. energy: 0.506 local terms energy: -127.558086 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -38.014 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: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -490.592085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.592085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.191802 (E_RNA) where: Base-Base interactions energy: -370.728 where: short stacking energy: -135.806 Base-Backbone interact. energy: -0.859 local terms energy: -119.605223 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -471.238718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.238718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.088608 (E_RNA) where: Base-Base interactions energy: -341.384 where: short stacking energy: -127.435 Base-Backbone interact. energy: -0.050 local terms energy: -132.654636 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -37.163 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: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -351.421335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.421335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.540268 (E_RNA) where: Base-Base interactions energy: -257.065 where: short stacking energy: -86.853 Base-Backbone interact. energy: -0.405 local terms energy: -100.070241 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -17.167 Dist. restrs. and SS energy: 6.119 (S_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: 98 Temperature: 0.900000 Total energy: -581.700553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.700553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.843976 (E_RNA) where: Base-Base interactions energy: -416.952 where: short stacking energy: -159.351 Base-Backbone interact. energy: -0.238 local terms energy: -164.653930 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -585.815321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.815321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.058877 (E_RNA) where: Base-Base interactions energy: -428.361 where: short stacking energy: -165.109 Base-Backbone interact. energy: -0.001 local terms energy: -157.697591 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -578.787379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.787379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.055218 (E_RNA) where: Base-Base interactions energy: -413.798 where: short stacking energy: -159.653 Base-Backbone interact. energy: -0.000 local terms energy: -165.256890 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -568.043255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.043255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.648883 (E_RNA) where: Base-Base interactions energy: -412.566 where: short stacking energy: -160.217 Base-Backbone interact. energy: -0.008 local terms energy: -157.382394 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -567.226224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.226224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.830193 (E_RNA) where: Base-Base interactions energy: -401.882 where: short stacking energy: -159.824 Base-Backbone interact. energy: 0.548 local terms energy: -166.496489 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -564.219551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.219551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.354692 (E_RNA) where: Base-Base interactions energy: -412.879 where: short stacking energy: -160.045 Base-Backbone interact. energy: -0.006 local terms energy: -151.469775 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -51.997 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: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -500.119461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.119461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.242123 (E_RNA) where: Base-Base interactions energy: -370.715 where: short stacking energy: -134.816 Base-Backbone interact. energy: 6.812 local terms energy: -137.339129 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -38.658 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: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -504.576531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.576531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.967829 (E_RNA) where: Base-Base interactions energy: -364.293 where: short stacking energy: -136.690 Base-Backbone interact. energy: -1.024 local terms energy: -139.651048 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -469.845696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.845696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.362968 (E_RNA) where: Base-Base interactions energy: -353.678 where: short stacking energy: -134.132 Base-Backbone interact. energy: 0.236 local terms energy: -118.921606 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -419.305048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.305048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.464603 (E_RNA) where: Base-Base interactions energy: -314.382 where: short stacking energy: -113.475 Base-Backbone interact. energy: -0.050 local terms energy: -115.262682 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 10.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -597.449053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.449053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.689690 (E_RNA) where: Base-Base interactions energy: -427.619 where: short stacking energy: -167.004 Base-Backbone interact. energy: -0.019 local terms energy: -170.051270 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -588.243922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.243922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.406135 (E_RNA) where: Base-Base interactions energy: -426.128 where: short stacking energy: -168.663 Base-Backbone interact. energy: -0.000 local terms energy: -162.278086 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -49.465 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: 99 Temperature: 1.000000 Total energy: -564.408700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.408700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.572860 (E_RNA) where: Base-Base interactions energy: -420.136 where: short stacking energy: -162.694 Base-Backbone interact. energy: -0.003 local terms energy: -144.433857 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -47.619 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: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -576.503417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.503417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.913079 (E_RNA) where: Base-Base interactions energy: -420.704 where: short stacking energy: -162.157 Base-Backbone interact. energy: 1.456 local terms energy: -159.846833 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.182 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -570.561082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.561082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.865196 (E_RNA) where: Base-Base interactions energy: -414.239 where: short stacking energy: -160.341 Base-Backbone interact. energy: -0.002 local terms energy: -156.624810 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -559.268475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.268475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.536277 (E_RNA) where: Base-Base interactions energy: -411.360 where: short stacking energy: -157.234 Base-Backbone interact. energy: -0.008 local terms energy: -148.358617 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -509.839868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.839868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.149615 (E_RNA) where: Base-Base interactions energy: -382.542 where: short stacking energy: -140.152 Base-Backbone interact. energy: 0.494 local terms energy: -128.102236 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -480.284929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.284929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.203591 (E_RNA) where: Base-Base interactions energy: -352.044 where: short stacking energy: -130.356 Base-Backbone interact. energy: 0.703 local terms energy: -130.861839 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -481.224488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.224488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.774902 (E_RNA) where: Base-Base interactions energy: -361.040 where: short stacking energy: -131.672 Base-Backbone interact. energy: -1.342 local terms energy: -119.393552 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -38.144 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: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -496.213358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.213358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.523775 (E_RNA) where: Base-Base interactions energy: -373.374 where: short stacking energy: -145.997 Base-Backbone interact. energy: -0.143 local terms energy: -124.007425 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -593.089097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.089097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.279489 (E_RNA) where: Base-Base interactions energy: -429.827 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.000 local terms energy: -163.451832 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -49.328 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: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -587.723945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.723945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.509478 (E_RNA) where: Base-Base interactions energy: -423.526 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.001 local terms energy: -164.982449 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -588.210843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.210843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.398697 (E_RNA) where: Base-Base interactions energy: -432.017 where: short stacking energy: -168.389 Base-Backbone interact. energy: -0.002 local terms energy: -159.925921 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.546 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -570.160993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.160993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.598133 (E_RNA) where: Base-Base interactions energy: -411.670 where: short stacking energy: -157.136 Base-Backbone interact. energy: -0.001 local terms energy: -158.926577 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -571.071008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.071008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.227201 (E_RNA) where: Base-Base interactions energy: -419.515 where: short stacking energy: -161.666 Base-Backbone interact. energy: -0.006 local terms energy: -151.717177 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -569.579479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.579479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.763894 (E_RNA) where: Base-Base interactions energy: -413.926 where: short stacking energy: -157.682 Base-Backbone interact. energy: -0.006 local terms energy: -155.831774 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -523.072760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.072760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.577602 (E_RNA) where: Base-Base interactions energy: -382.837 where: short stacking energy: -138.633 Base-Backbone interact. energy: 1.000 local terms energy: -141.740605 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -36.220 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: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -475.386810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.386810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.810580 (E_RNA) where: Base-Base interactions energy: -360.562 where: short stacking energy: -140.063 Base-Backbone interact. energy: 1.308 local terms energy: -119.556548 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -530.174565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.174565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.776817 (E_RNA) where: Base-Base interactions energy: -386.470 where: short stacking energy: -150.006 Base-Backbone interact. energy: -0.132 local terms energy: -144.174869 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -46.258 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -481.053706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.053706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.065883 (E_RNA) where: Base-Base interactions energy: -341.687 where: short stacking energy: -127.990 Base-Backbone interact. energy: -0.281 local terms energy: -140.097414 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -42.506 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: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -589.951014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.951014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.446780 (E_RNA) where: Base-Base interactions energy: -423.656 where: short stacking energy: -163.745 Base-Backbone interact. energy: -0.504 local terms energy: -166.286420 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -581.906073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.906073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.133943 (E_RNA) where: Base-Base interactions energy: -421.684 where: short stacking energy: -164.730 Base-Backbone interact. energy: -0.624 local terms energy: -160.053185 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -580.404656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.404656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.696267 (E_RNA) where: Base-Base interactions energy: -429.434 where: short stacking energy: -167.353 Base-Backbone interact. energy: -0.001 local terms energy: -151.474776 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -557.896297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.896297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.954362 (E_RNA) where: Base-Base interactions energy: -415.863 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.360 local terms energy: -147.370158 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.639 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -565.329202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.329202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.685360 (E_RNA) where: Base-Base interactions energy: -417.092 where: short stacking energy: -162.309 Base-Backbone interact. energy: -0.001 local terms energy: -148.592437 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -51.839 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: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -521.735570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.735570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.344497 (E_RNA) where: Base-Base interactions energy: -383.061 where: short stacking energy: -144.039 Base-Backbone interact. energy: 0.254 local terms energy: -139.537705 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -37.587 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: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -551.082910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.082910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.507241 (E_RNA) where: Base-Base interactions energy: -397.560 where: short stacking energy: -152.710 Base-Backbone interact. energy: -0.010 local terms energy: -154.179126 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -525.924806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.924806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.447208 (E_RNA) where: Base-Base interactions energy: -388.013 where: short stacking energy: -148.564 Base-Backbone interact. energy: -0.018 local terms energy: -138.416478 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -43.868 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: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -433.951689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.951689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.251019 (E_RNA) where: Base-Base interactions energy: -335.358 where: short stacking energy: -129.901 Base-Backbone interact. energy: 0.638 local terms energy: -105.530715 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -32.342 Dist. restrs. and SS energy: 6.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -468.712086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.712086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.548451 (E_RNA) where: Base-Base interactions energy: -342.877 where: short stacking energy: -122.300 Base-Backbone interact. energy: -0.668 local terms energy: -130.003951 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 4.836 (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: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -588.620749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.620749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.207759 (E_RNA) where: Base-Base interactions energy: -418.350 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.003 local terms energy: -170.855361 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -51.286 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: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -587.342892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.342892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.829292 (E_RNA) where: Base-Base interactions energy: -424.552 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.001 local terms energy: -163.276264 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -49.551 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: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -571.388693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.388693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.615662 (E_RNA) where: Base-Base interactions energy: -416.604 where: short stacking energy: -163.352 Base-Backbone interact. energy: -0.013 local terms energy: -154.998938 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -563.897124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.897124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.358031 (E_RNA) where: Base-Base interactions energy: -410.424 where: short stacking energy: -156.844 Base-Backbone interact. energy: -0.280 local terms energy: -153.653093 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -565.223194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.223194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.787758 (E_RNA) where: Base-Base interactions energy: -397.937 where: short stacking energy: -153.341 Base-Backbone interact. energy: -0.005 local terms energy: -167.846161 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -513.559166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.559166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.231464 (E_RNA) where: Base-Base interactions energy: -377.562 where: short stacking energy: -141.723 Base-Backbone interact. energy: 2.878 local terms energy: -140.547492 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -535.089048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.089048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.279207 (E_RNA) where: Base-Base interactions energy: -391.153 where: short stacking energy: -151.436 Base-Backbone interact. energy: -0.043 local terms energy: -144.083602 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -556.813147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.813147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.052166 (E_RNA) where: Base-Base interactions energy: -395.884 where: short stacking energy: -153.767 Base-Backbone interact. energy: 0.019 local terms energy: -161.443859 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -21.709 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: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -485.878698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.878698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.811795 (E_RNA) where: Base-Base interactions energy: -372.907 where: short stacking energy: -137.932 Base-Backbone interact. energy: -0.455 local terms energy: -113.450095 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -7.023 tors. eta vs tors. theta energy: -37.626 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: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -440.136506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.136506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.866464 (E_RNA) where: Base-Base interactions energy: -331.534 where: short stacking energy: -126.676 Base-Backbone interact. energy: 1.987 local terms energy: -114.320199 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -591.537034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.537034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.671783 (E_RNA) where: Base-Base interactions energy: -417.993 where: short stacking energy: -157.013 Base-Backbone interact. energy: -0.047 local terms energy: -173.631753 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -585.910711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.910711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.986208 (E_RNA) where: Base-Base interactions energy: -422.860 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.238 local terms energy: -162.888275 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -571.403871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.403871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.608100 (E_RNA) where: Base-Base interactions energy: -416.139 where: short stacking energy: -162.766 Base-Backbone interact. energy: -0.239 local terms energy: -155.229784 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -49.770 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: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -574.325281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.325281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.723436 (E_RNA) where: Base-Base interactions energy: -413.095 where: short stacking energy: -162.097 Base-Backbone interact. energy: -0.042 local terms energy: -161.586604 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -49.040 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: 103 Temperature: 1.100000 Total energy: -547.617440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.617440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.910586 (E_RNA) where: Base-Base interactions energy: -407.447 where: short stacking energy: -153.125 Base-Backbone interact. energy: -0.003 local terms energy: -140.460154 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -551.710073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.710073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.915629 (E_RNA) where: Base-Base interactions energy: -400.219 where: short stacking energy: -152.031 Base-Backbone interact. energy: -0.002 local terms energy: -151.695473 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -50.307 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: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -483.211631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.211631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.435161 (E_RNA) where: Base-Base interactions energy: -352.632 where: short stacking energy: -134.875 Base-Backbone interact. energy: 0.282 local terms energy: -133.086063 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -534.493249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.493249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.732411 (E_RNA) where: Base-Base interactions energy: -404.404 where: short stacking energy: -159.562 Base-Backbone interact. energy: 0.939 local terms energy: -131.267054 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -482.459377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.459377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.970781 (E_RNA) where: Base-Base interactions energy: -354.987 where: short stacking energy: -135.120 Base-Backbone interact. energy: 3.927 local terms energy: -132.911046 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -450.658702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.658702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.442467 (E_RNA) where: Base-Base interactions energy: -328.009 where: short stacking energy: -118.838 Base-Backbone interact. energy: 2.843 local terms energy: -128.275802 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -589.496959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.496959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.173651 (E_RNA) where: Base-Base interactions energy: -427.612 where: short stacking energy: -167.985 Base-Backbone interact. energy: 0.675 local terms energy: -163.236903 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -49.145 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: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -592.436941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.436941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.606774 (E_RNA) where: Base-Base interactions energy: -430.426 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.042 local terms energy: -162.138221 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -578.058009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.058009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.237206 (E_RNA) where: Base-Base interactions energy: -430.075 where: short stacking energy: -164.163 Base-Backbone interact. energy: -0.167 local terms energy: -147.994672 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -48.806 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: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -574.755678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.755678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.417744 (E_RNA) where: Base-Base interactions energy: -413.567 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.130 local terms energy: -161.720602 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -557.236491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.236491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.642167 (E_RNA) where: Base-Base interactions energy: -410.422 where: short stacking energy: -163.173 Base-Backbone interact. energy: -0.001 local terms energy: -147.219371 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -554.829796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.829796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.602539 (E_RNA) where: Base-Base interactions energy: -404.282 where: short stacking energy: -156.116 Base-Backbone interact. energy: -0.007 local terms energy: -151.313116 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -50.128 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: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -553.011815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.011815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.427410 (E_RNA) where: Base-Base interactions energy: -399.736 where: short stacking energy: -153.466 Base-Backbone interact. energy: -0.001 local terms energy: -153.690834 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -476.267603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.267603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.867655 (E_RNA) where: Base-Base interactions energy: -337.109 where: short stacking energy: -131.144 Base-Backbone interact. energy: -0.039 local terms energy: -143.719082 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -42.903 Dist. restrs. and SS energy: 4.600 (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: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -449.658123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.658123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.647188 (E_RNA) where: Base-Base interactions energy: -334.039 where: short stacking energy: -129.359 Base-Backbone interact. energy: 0.205 local terms energy: -119.813143 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -35.710 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -482.316436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.316436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.126427 (E_RNA) where: Base-Base interactions energy: -349.108 where: short stacking energy: -127.444 Base-Backbone interact. energy: 1.143 local terms energy: -136.161874 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -592.967495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.967495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.135445 (E_RNA) where: Base-Base interactions energy: -426.228 where: short stacking energy: -171.057 Base-Backbone interact. energy: -0.006 local terms energy: -167.497111 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -585.336752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.336752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.606360 (E_RNA) where: Base-Base interactions energy: -421.590 where: short stacking energy: -164.302 Base-Backbone interact. energy: -0.000 local terms energy: -164.015833 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -584.660506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.660506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.960004 (E_RNA) where: Base-Base interactions energy: -421.767 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.001 local terms energy: -163.192799 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -51.588 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: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -572.037498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.037498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.468387 (E_RNA) where: Base-Base interactions energy: -419.728 where: short stacking energy: -161.688 Base-Backbone interact. energy: -0.001 local terms energy: -152.738843 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -567.719249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.719249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.348719 (E_RNA) where: Base-Base interactions energy: -401.774 where: short stacking energy: -155.064 Base-Backbone interact. energy: -0.157 local terms energy: -166.417679 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -50.391 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: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -553.372103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.372103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.751608 (E_RNA) where: Base-Base interactions energy: -405.640 where: short stacking energy: -155.596 Base-Backbone interact. energy: -0.001 local terms energy: -148.111061 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -49.294 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: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -553.859878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.859878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.279485 (E_RNA) where: Base-Base interactions energy: -399.223 where: short stacking energy: -153.852 Base-Backbone interact. energy: -0.123 local terms energy: -154.933100 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -494.729591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.729591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.063146 (E_RNA) where: Base-Base interactions energy: -352.859 where: short stacking energy: -134.202 Base-Backbone interact. energy: 0.287 local terms energy: -145.491389 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -444.388102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.388102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.032913 (E_RNA) where: Base-Base interactions energy: -331.879 where: short stacking energy: -120.583 Base-Backbone interact. energy: -0.130 local terms energy: -115.024681 where: bonds (distance) C4'-P energy: -8.391 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -33.440 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -468.791400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.791400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.213689 (E_RNA) where: Base-Base interactions energy: -354.686 where: short stacking energy: -130.427 Base-Backbone interact. energy: 1.498 local terms energy: -119.025753 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -39.716 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -592.098162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.098162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.463827 (E_RNA) where: Base-Base interactions energy: -427.714 where: short stacking energy: -160.769 Base-Backbone interact. energy: -0.001 local terms energy: -164.748345 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -50.898 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: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -582.182177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.182177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.428646 (E_RNA) where: Base-Base interactions energy: -425.500 where: short stacking energy: -163.365 Base-Backbone interact. energy: -0.001 local terms energy: -156.989093 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -585.828473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.828473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.151315 (E_RNA) where: Base-Base interactions energy: -422.419 where: short stacking energy: -166.909 Base-Backbone interact. energy: -0.001 local terms energy: -163.731934 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -567.320659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.320659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.948954 (E_RNA) where: Base-Base interactions energy: -411.577 where: short stacking energy: -157.276 Base-Backbone interact. energy: -0.005 local terms energy: -156.367101 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -49.489 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: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -559.399614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.399614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.743082 (E_RNA) where: Base-Base interactions energy: -403.421 where: short stacking energy: -151.431 Base-Backbone interact. energy: -0.024 local terms energy: -156.297917 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -568.129587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.129587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.616934 (E_RNA) where: Base-Base interactions energy: -410.292 where: short stacking energy: -159.557 Base-Backbone interact. energy: -0.122 local terms energy: -159.158243 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -557.231783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.231783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.815642 (E_RNA) where: Base-Base interactions energy: -404.336 where: short stacking energy: -155.025 Base-Backbone interact. energy: -0.001 local terms energy: -153.478702 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -48.622 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: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -489.657376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.657376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.319982 (E_RNA) where: Base-Base interactions energy: -370.001 where: short stacking energy: -134.113 Base-Backbone interact. energy: 5.802 local terms energy: -127.121520 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -481.268868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.268868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.237036 (E_RNA) where: Base-Base interactions energy: -352.018 where: short stacking energy: -124.218 Base-Backbone interact. energy: -0.302 local terms energy: -130.917586 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -411.987737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.987737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.169794 (E_RNA) where: Base-Base interactions energy: -306.460 where: short stacking energy: -109.927 Base-Backbone interact. energy: 0.680 local terms energy: -108.389105 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -30.224 Dist. restrs. and SS energy: 2.182 (S_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: 107 Temperature: 0.900000 Total energy: -589.502114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.502114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.608164 (E_RNA) where: Base-Base interactions energy: -422.824 where: short stacking energy: -166.361 Base-Backbone interact. energy: -0.000 local terms energy: -166.783581 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -580.076200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.076200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.309982 (E_RNA) where: Base-Base interactions energy: -413.987 where: short stacking energy: -157.191 Base-Backbone interact. energy: -0.001 local terms energy: -166.321298 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -584.455449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.455449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.778305 (E_RNA) where: Base-Base interactions energy: -424.322 where: short stacking energy: -160.730 Base-Backbone interact. energy: -0.001 local terms energy: -160.455338 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -50.667 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: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -566.410818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.410818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.562694 (E_RNA) where: Base-Base interactions energy: -416.092 where: short stacking energy: -161.727 Base-Backbone interact. energy: -0.619 local terms energy: -149.852298 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -48.735 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: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -567.432601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.432601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.648068 (E_RNA) where: Base-Base interactions energy: -413.482 where: short stacking energy: -157.217 Base-Backbone interact. energy: -0.018 local terms energy: -154.147107 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -48.129 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: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -542.390276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.390276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.632237 (E_RNA) where: Base-Base interactions energy: -401.215 where: short stacking energy: -155.463 Base-Backbone interact. energy: -0.003 local terms energy: -141.802208 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -554.760241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.760241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.029279 (E_RNA) where: Base-Base interactions energy: -400.520 where: short stacking energy: -152.139 Base-Backbone interact. energy: -0.002 local terms energy: -154.507799 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -50.226 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: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -492.786312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.786312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.683067 (E_RNA) where: Base-Base interactions energy: -357.785 where: short stacking energy: -139.327 Base-Backbone interact. energy: 0.595 local terms energy: -137.493209 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 1.897 (S_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: 107 Temperature: 1.300000 Total energy: -467.471110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.471110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.779061 (E_RNA) where: Base-Base interactions energy: -347.779 where: short stacking energy: -132.591 Base-Backbone interact. energy: -1.723 local terms energy: -123.276498 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -35.776 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: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -420.059409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.059409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.418753 (E_RNA) where: Base-Base interactions energy: -313.396 where: short stacking energy: -112.885 Base-Backbone interact. energy: 0.679 local terms energy: -110.701574 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -31.715 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -591.784553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.784553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.208888 (E_RNA) where: Base-Base interactions energy: -426.856 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.004 local terms energy: -165.349742 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -50.041 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: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -583.832446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.832446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.051124 (E_RNA) where: Base-Base interactions energy: -420.408 where: short stacking energy: -167.556 Base-Backbone interact. energy: -0.002 local terms energy: -163.641599 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -49.503 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: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -573.854810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.854810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.357839 (E_RNA) where: Base-Base interactions energy: -415.824 where: short stacking energy: -163.733 Base-Backbone interact. energy: -0.608 local terms energy: -158.592215 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.503 (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: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -578.069549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.069549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.848089 (E_RNA) where: Base-Base interactions energy: -412.837 where: short stacking energy: -166.430 Base-Backbone interact. energy: -0.001 local terms energy: -166.361701 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -575.298910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.298910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.785837 (E_RNA) where: Base-Base interactions energy: -417.417 where: short stacking energy: -161.543 Base-Backbone interact. energy: -0.000 local terms energy: -158.368318 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -554.908138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.908138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.516207 (E_RNA) where: Base-Base interactions energy: -399.623 where: short stacking energy: -150.542 Base-Backbone interact. energy: -0.003 local terms energy: -155.890655 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -561.682565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.682565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.097872 (E_RNA) where: Base-Base interactions energy: -408.632 where: short stacking energy: -155.878 Base-Backbone interact. energy: -0.630 local terms energy: -152.835415 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -495.740163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.740163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.957015 (E_RNA) where: Base-Base interactions energy: -363.886 where: short stacking energy: -140.678 Base-Backbone interact. energy: 2.670 local terms energy: -136.740924 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -489.652222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.652222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.732428 (E_RNA) where: Base-Base interactions energy: -355.652 where: short stacking energy: -129.146 Base-Backbone interact. energy: 0.350 local terms energy: -137.430523 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -437.384884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.384884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.386488 (E_RNA) where: Base-Base interactions energy: -335.020 where: short stacking energy: -119.708 Base-Backbone interact. energy: -1.176 local terms energy: -104.190221 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -31.573 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -592.316380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.316380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.405789 (E_RNA) where: Base-Base interactions energy: -420.816 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.157 local terms energy: -171.433033 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -579.429976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.429976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.679833 (E_RNA) where: Base-Base interactions energy: -427.795 where: short stacking energy: -170.619 Base-Backbone interact. energy: -0.001 local terms energy: -151.883687 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -52.740 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -580.599692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.599692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.801732 (E_RNA) where: Base-Base interactions energy: -419.698 where: short stacking energy: -164.403 Base-Backbone interact. energy: -0.291 local terms energy: -160.812454 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -50.585 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: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -577.899533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.899533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.563957 (E_RNA) where: Base-Base interactions energy: -416.065 where: short stacking energy: -162.895 Base-Backbone interact. energy: -0.002 local terms energy: -162.540050 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -563.721688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.721688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.970986 (E_RNA) where: Base-Base interactions energy: -410.772 where: short stacking energy: -155.134 Base-Backbone interact. energy: -0.001 local terms energy: -153.198377 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -549.932937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.932937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.326372 (E_RNA) where: Base-Base interactions energy: -408.049 where: short stacking energy: -156.955 Base-Backbone interact. energy: -0.010 local terms energy: -144.061507 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.794 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -560.816189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.816189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.677721 (E_RNA) where: Base-Base interactions energy: -413.713 where: short stacking energy: -158.670 Base-Backbone interact. energy: -0.499 local terms energy: -147.465957 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -50.559 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: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -490.258858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.258858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.896560 (E_RNA) where: Base-Base interactions energy: -361.569 where: short stacking energy: -128.856 Base-Backbone interact. energy: -0.528 local terms energy: -128.799651 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -468.242827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.242827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.920075 (E_RNA) where: Base-Base interactions energy: -358.495 where: short stacking energy: -130.946 Base-Backbone interact. energy: 2.825 local terms energy: -115.250794 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 2.677 (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: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -420.039566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.039566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.260304 (E_RNA) where: Base-Base interactions energy: -299.214 where: short stacking energy: -102.862 Base-Backbone interact. energy: -1.786 local terms energy: -128.260308 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 9.221 (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: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -600.524570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.524570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.761492 (E_RNA) where: Base-Base interactions energy: -433.474 where: short stacking energy: -169.190 Base-Backbone interact. energy: -0.001 local terms energy: -167.286511 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -52.303 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: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -585.463999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.463999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.691821 (E_RNA) where: Base-Base interactions energy: -420.895 where: short stacking energy: -157.180 Base-Backbone interact. energy: -0.000 local terms energy: -164.796473 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -48.306 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: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -582.167063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.167063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.431787 (E_RNA) where: Base-Base interactions energy: -415.357 where: short stacking energy: -164.466 Base-Backbone interact. energy: -0.000 local terms energy: -167.536772 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -574.344903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.344903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.476322 (E_RNA) where: Base-Base interactions energy: -423.989 where: short stacking energy: -161.437 Base-Backbone interact. energy: -0.005 local terms energy: -151.196240 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -558.199624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.199624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.554376 (E_RNA) where: Base-Base interactions energy: -403.828 where: short stacking energy: -154.066 Base-Backbone interact. energy: -0.001 local terms energy: -154.725071 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -49.738 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: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -555.673695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.673695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.775873 (E_RNA) where: Base-Base interactions energy: -404.104 where: short stacking energy: -157.796 Base-Backbone interact. energy: -0.006 local terms energy: -152.666248 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -549.490062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.490062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.796328 (E_RNA) where: Base-Base interactions energy: -397.137 where: short stacking energy: -153.799 Base-Backbone interact. energy: -0.372 local terms energy: -152.287484 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -481.586974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.586974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.220468 (E_RNA) where: Base-Base interactions energy: -351.668 where: short stacking energy: -130.891 Base-Backbone interact. energy: -0.342 local terms energy: -133.211074 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -438.741398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.741398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.229570 (E_RNA) where: Base-Base interactions energy: -315.438 where: short stacking energy: -112.818 Base-Backbone interact. energy: -0.145 local terms energy: -130.646634 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 7.488 (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: 110 Temperature: 1.350000 Total energy: -468.750045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.750045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.828948 (E_RNA) where: Base-Base interactions energy: -334.975 where: short stacking energy: -130.128 Base-Backbone interact. energy: -0.031 local terms energy: -135.823257 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -596.232651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.232651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.342091 (E_RNA) where: Base-Base interactions energy: -428.751 where: short stacking energy: -169.959 Base-Backbone interact. energy: -0.005 local terms energy: -167.586348 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -588.673995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.673995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.833334 (E_RNA) where: Base-Base interactions energy: -426.643 where: short stacking energy: -166.528 Base-Backbone interact. energy: -0.006 local terms energy: -162.772870 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -583.455305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.455305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.492995 (E_RNA) where: Base-Base interactions energy: -423.742 where: short stacking energy: -159.849 Base-Backbone interact. energy: -0.003 local terms energy: -159.747964 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -569.781471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.781471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.966159 (E_RNA) where: Base-Base interactions energy: -414.461 where: short stacking energy: -154.366 Base-Backbone interact. energy: 2.228 local terms energy: -157.732937 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -569.826482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.826482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.998207 (E_RNA) where: Base-Base interactions energy: -408.235 where: short stacking energy: -157.509 Base-Backbone interact. energy: -0.000 local terms energy: -161.762647 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -48.914 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: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -560.568196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.568196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.062115 (E_RNA) where: Base-Base interactions energy: -405.749 where: short stacking energy: -155.501 Base-Backbone interact. energy: -0.486 local terms energy: -154.827575 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -552.249482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.249482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.533842 (E_RNA) where: Base-Base interactions energy: -411.331 where: short stacking energy: -158.749 Base-Backbone interact. energy: -0.010 local terms energy: -141.192666 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -479.960840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.960840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.854062 (E_RNA) where: Base-Base interactions energy: -353.382 where: short stacking energy: -134.591 Base-Backbone interact. energy: -0.633 local terms energy: -130.838260 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: 4.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -418.005000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.005000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.023977 (E_RNA) where: Base-Base interactions energy: -303.062 where: short stacking energy: -116.452 Base-Backbone interact. energy: -0.721 local terms energy: -120.241107 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -34.471 Dist. restrs. and SS energy: 6.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -468.809268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.809268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.998146 (E_RNA) where: Base-Base interactions energy: -349.124 where: short stacking energy: -136.363 Base-Backbone interact. energy: 5.021 local terms energy: -128.895309 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -596.796423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.796423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.119167 (E_RNA) where: Base-Base interactions energy: -429.320 where: short stacking energy: -167.994 Base-Backbone interact. energy: -0.000 local terms energy: -167.798708 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -50.804 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: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -589.402900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.402900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.789782 (E_RNA) where: Base-Base interactions energy: -427.811 where: short stacking energy: -163.617 Base-Backbone interact. energy: -0.001 local terms energy: -161.977878 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -572.777966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.777966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.106853 (E_RNA) where: Base-Base interactions energy: -418.273 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.001 local terms energy: -154.832721 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -48.446 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: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -567.029728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.029728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.330982 (E_RNA) where: Base-Base interactions energy: -413.581 where: short stacking energy: -160.171 Base-Backbone interact. energy: -0.000 local terms energy: -153.749914 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -49.843 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: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -564.031070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.031070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.496701 (E_RNA) where: Base-Base interactions energy: -408.926 where: short stacking energy: -153.601 Base-Backbone interact. energy: -0.003 local terms energy: -155.567255 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -50.657 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: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -572.113276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.113276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.365022 (E_RNA) where: Base-Base interactions energy: -420.519 where: short stacking energy: -158.347 Base-Backbone interact. energy: -0.003 local terms energy: -151.842211 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -494.572525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.572525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.779854 (E_RNA) where: Base-Base interactions energy: -367.673 where: short stacking energy: -136.149 Base-Backbone interact. energy: -0.463 local terms energy: -127.643428 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -543.764657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.764657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.882675 (E_RNA) where: Base-Base interactions energy: -411.552 where: short stacking energy: -159.542 Base-Backbone interact. energy: -0.305 local terms energy: -132.026049 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -49.298 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: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -479.915924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.915924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.262540 (E_RNA) where: Base-Base interactions energy: -361.944 where: short stacking energy: -128.609 Base-Backbone interact. energy: 4.193 local terms energy: -123.511606 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -37.408 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: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -432.146495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.146495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.667965 (E_RNA) where: Base-Base interactions energy: -300.086 where: short stacking energy: -116.624 Base-Backbone interact. energy: -0.971 local terms energy: -135.610698 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 4.521 (S_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: 113 Temperature: 0.900000 Total energy: -598.072365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.072365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.339084 (E_RNA) where: Base-Base interactions energy: -426.962 where: short stacking energy: -165.014 Base-Backbone interact. energy: -0.005 local terms energy: -171.372429 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -51.750 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: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -592.392820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.392820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.723964 (E_RNA) where: Base-Base interactions energy: -431.035 where: short stacking energy: -171.598 Base-Backbone interact. energy: -0.001 local terms energy: -161.687912 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -580.194735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.194735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.334784 (E_RNA) where: Base-Base interactions energy: -423.860 where: short stacking energy: -164.269 Base-Backbone interact. energy: -0.002 local terms energy: -156.473199 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -50.235 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: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -577.324385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.324385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.668612 (E_RNA) where: Base-Base interactions energy: -416.661 where: short stacking energy: -160.777 Base-Backbone interact. energy: -0.001 local terms energy: -161.007330 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -570.032285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.032285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.502915 (E_RNA) where: Base-Base interactions energy: -417.810 where: short stacking energy: -167.102 Base-Backbone interact. energy: -0.003 local terms energy: -152.689270 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -565.473505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.473505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.873985 (E_RNA) where: Base-Base interactions energy: -406.026 where: short stacking energy: -151.586 Base-Backbone interact. energy: -0.007 local terms energy: -159.840075 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -50.273 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: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -482.300819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.300819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.468627 (E_RNA) where: Base-Base interactions energy: -358.448 where: short stacking energy: -134.407 Base-Backbone interact. energy: 0.207 local terms energy: -128.227133 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -39.382 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -534.066876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.066876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.640126 (E_RNA) where: Base-Base interactions energy: -388.798 where: short stacking energy: -151.374 Base-Backbone interact. energy: -0.153 local terms energy: -145.689462 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -48.233 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: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -470.182638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.182638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.056668 (E_RNA) where: Base-Base interactions energy: -341.217 where: short stacking energy: -136.238 Base-Backbone interact. energy: 0.219 local terms energy: -133.058754 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -34.312 Dist. restrs. and SS energy: 3.874 (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: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -445.982239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.982239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.890998 (E_RNA) where: Base-Base interactions energy: -317.824 where: short stacking energy: -117.951 Base-Backbone interact. energy: 1.274 local terms energy: -133.340239 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 3.909 (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: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -585.170479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.170479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.457861 (E_RNA) where: Base-Base interactions energy: -421.953 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.001 local terms energy: -163.503687 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -588.692249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.692249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.003432 (E_RNA) where: Base-Base interactions energy: -423.071 where: short stacking energy: -164.251 Base-Backbone interact. energy: -0.165 local terms energy: -165.767019 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -581.478345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.478345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.974009 (E_RNA) where: Base-Base interactions energy: -418.148 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.014 local terms energy: -163.811696 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -578.374738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.374738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.608235 (E_RNA) where: Base-Base interactions energy: -420.359 where: short stacking energy: -168.076 Base-Backbone interact. energy: -0.630 local terms energy: -157.619323 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -562.698463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.698463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.292865 (E_RNA) where: Base-Base interactions energy: -411.107 where: short stacking energy: -167.525 Base-Backbone interact. energy: -0.006 local terms energy: -152.180306 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -46.949 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: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -562.363903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.363903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.575458 (E_RNA) where: Base-Base interactions energy: -404.181 where: short stacking energy: -158.596 Base-Backbone interact. energy: -0.295 local terms energy: -158.099028 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -47.761 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: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -551.410947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.410947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.778509 (E_RNA) where: Base-Base interactions energy: -409.815 where: short stacking energy: -156.243 Base-Backbone interact. energy: -0.004 local terms energy: -141.998071 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.368 (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: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -493.179398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.179398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.320222 (E_RNA) where: Base-Base interactions energy: -353.124 where: short stacking energy: -131.698 Base-Backbone interact. energy: -0.708 local terms energy: -140.488831 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -457.153357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.153357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.518526 (E_RNA) where: Base-Base interactions energy: -330.130 where: short stacking energy: -125.498 Base-Backbone interact. energy: 2.452 local terms energy: -133.840496 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -33.505 Dist. restrs. and SS energy: 4.365 (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: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -465.974580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.974580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.343709 (E_RNA) where: Base-Base interactions energy: -349.441 where: short stacking energy: -130.950 Base-Backbone interact. energy: -0.814 local terms energy: -122.088490 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 6.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -589.165905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.165905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.390295 (E_RNA) where: Base-Base interactions energy: -420.677 where: short stacking energy: -160.183 Base-Backbone interact. energy: -0.000 local terms energy: -168.713108 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -587.863704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.863704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.290566 (E_RNA) where: Base-Base interactions energy: -426.630 where: short stacking energy: -168.915 Base-Backbone interact. energy: -0.001 local terms energy: -162.089696 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -581.363746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.363746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.645262 (E_RNA) where: Base-Base interactions energy: -420.104 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.365 local terms energy: -161.176195 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -51.574 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: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -567.314824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.314824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.653081 (E_RNA) where: Base-Base interactions energy: -418.426 where: short stacking energy: -163.005 Base-Backbone interact. energy: -0.007 local terms energy: -149.220228 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -575.852651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.852651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.997957 (E_RNA) where: Base-Base interactions energy: -422.383 where: short stacking energy: -167.603 Base-Backbone interact. energy: -0.165 local terms energy: -153.450095 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -48.422 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: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -544.660677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.660677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.474308 (E_RNA) where: Base-Base interactions energy: -399.529 where: short stacking energy: -155.541 Base-Backbone interact. energy: -0.002 local terms energy: -146.785962 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -557.646333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.646333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.946891 (E_RNA) where: Base-Base interactions energy: -405.325 where: short stacking energy: -160.317 Base-Backbone interact. energy: -0.296 local terms energy: -152.325737 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -50.032 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: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -481.179001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.179001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.083519 (E_RNA) where: Base-Base interactions energy: -345.817 where: short stacking energy: -128.315 Base-Backbone interact. energy: -0.748 local terms energy: -140.518753 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -41.061 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: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -462.102657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.102657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.255584 (E_RNA) where: Base-Base interactions energy: -351.762 where: short stacking energy: -135.662 Base-Backbone interact. energy: 4.552 local terms energy: -119.045729 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 4.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -482.230371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.230371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.251336 (E_RNA) where: Base-Base interactions energy: -356.195 where: short stacking energy: -136.489 Base-Backbone interact. energy: -0.033 local terms energy: -130.023947 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: 4.021 (S_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: 116 Temperature: 0.900000 Total energy: -596.723224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.723224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.881119 (E_RNA) where: Base-Base interactions energy: -427.443 where: short stacking energy: -165.759 Base-Backbone interact. energy: -0.003 local terms energy: -169.435645 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -589.251128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.251128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.476718 (E_RNA) where: Base-Base interactions energy: -422.717 where: short stacking energy: -166.932 Base-Backbone interact. energy: -0.289 local terms energy: -166.470877 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -578.109620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.109620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.420308 (E_RNA) where: Base-Base interactions energy: -415.859 where: short stacking energy: -159.792 Base-Backbone interact. energy: -0.005 local terms energy: -162.556442 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -576.985192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.985192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.118777 (E_RNA) where: Base-Base interactions energy: -417.384 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.017 local terms energy: -159.718102 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -567.287687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.287687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.723861 (E_RNA) where: Base-Base interactions energy: -408.405 where: short stacking energy: -154.729 Base-Backbone interact. energy: -0.006 local terms energy: -159.312500 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -553.938778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.938778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.226086 (E_RNA) where: Base-Base interactions energy: -405.957 where: short stacking energy: -156.903 Base-Backbone interact. energy: -0.006 local terms energy: -148.263104 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -545.910007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.910007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.440578 (E_RNA) where: Base-Base interactions energy: -402.448 where: short stacking energy: -157.786 Base-Backbone interact. energy: -0.003 local terms energy: -143.989840 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -46.258 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -495.078889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.078889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.392273 (E_RNA) where: Base-Base interactions energy: -371.814 where: short stacking energy: -139.053 Base-Backbone interact. energy: -1.453 local terms energy: -127.125451 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 5.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -542.736479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.736479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.142204 (E_RNA) where: Base-Base interactions energy: -391.357 where: short stacking energy: -150.751 Base-Backbone interact. energy: -0.023 local terms energy: -151.762215 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -48.504 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: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -470.466841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.466841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.876156 (E_RNA) where: Base-Base interactions energy: -352.045 where: short stacking energy: -129.642 Base-Backbone interact. energy: -0.587 local terms energy: -118.243905 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -35.624 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: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -591.967495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.967495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.073848 (E_RNA) where: Base-Base interactions energy: -422.105 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.221 local terms energy: -169.857683 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -576.594946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.594946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.305112 (E_RNA) where: Base-Base interactions energy: -420.360 where: short stacking energy: -166.239 Base-Backbone interact. energy: -0.001 local terms energy: -156.944609 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -46.474 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: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -583.449585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.449585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.699338 (E_RNA) where: Base-Base interactions energy: -419.158 where: short stacking energy: -165.306 Base-Backbone interact. energy: -0.041 local terms energy: -164.500529 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -48.673 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: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -577.944967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.944967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.212071 (E_RNA) where: Base-Base interactions energy: -416.392 where: short stacking energy: -166.107 Base-Backbone interact. energy: 0.372 local terms energy: -162.191963 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -555.502100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.502100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.855644 (E_RNA) where: Base-Base interactions energy: -411.849 where: short stacking energy: -156.534 Base-Backbone interact. energy: -0.046 local terms energy: -143.960283 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -563.673900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.673900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.836096 (E_RNA) where: Base-Base interactions energy: -410.236 where: short stacking energy: -159.257 Base-Backbone interact. energy: -0.002 local terms energy: -153.598511 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -50.747 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: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -547.416544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.416544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.911105 (E_RNA) where: Base-Base interactions energy: -415.181 where: short stacking energy: -152.971 Base-Backbone interact. energy: -0.001 local terms energy: -132.729176 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -47.824 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: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -539.783561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.783561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.058638 (E_RNA) where: Base-Base interactions energy: -397.580 where: short stacking energy: -156.092 Base-Backbone interact. energy: -0.002 local terms energy: -142.476142 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -48.539 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: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -484.888019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.888019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.219668 (E_RNA) where: Base-Base interactions energy: -365.855 where: short stacking energy: -136.944 Base-Backbone interact. energy: 0.784 local terms energy: -120.148648 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -10.959 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -40.392 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: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -448.389442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.389442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.806561 (E_RNA) where: Base-Base interactions energy: -326.484 where: short stacking energy: -125.083 Base-Backbone interact. energy: -0.500 local terms energy: -129.822597 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 8.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -587.495699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.495699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.603792 (E_RNA) where: Base-Base interactions energy: -420.868 where: short stacking energy: -161.088 Base-Backbone interact. energy: -0.027 local terms energy: -166.708801 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -50.579 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: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -588.856746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.856746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.021557 (E_RNA) where: Base-Base interactions energy: -426.482 where: short stacking energy: -167.887 Base-Backbone interact. energy: -0.003 local terms energy: -165.341937 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.805 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -581.310144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.310144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.483254 (E_RNA) where: Base-Base interactions energy: -422.945 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.156 local terms energy: -158.382138 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -49.447 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: 118 Temperature: 1.050000 Total energy: -567.860648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.860648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.279041 (E_RNA) where: Base-Base interactions energy: -413.268 where: short stacking energy: -162.257 Base-Backbone interact. energy: -0.017 local terms energy: -154.994008 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -559.039819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.039819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.616847 (E_RNA) where: Base-Base interactions energy: -411.650 where: short stacking energy: -155.795 Base-Backbone interact. energy: -0.065 local terms energy: -147.902109 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -48.354 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: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -552.470021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.470021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.623401 (E_RNA) where: Base-Base interactions energy: -414.212 where: short stacking energy: -156.043 Base-Backbone interact. energy: -0.244 local terms energy: -138.167269 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -47.642 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: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -550.229424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.229424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.694050 (E_RNA) where: Base-Base interactions energy: -408.390 where: short stacking energy: -157.913 Base-Backbone interact. energy: -0.002 local terms energy: -142.301693 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -546.216610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.216610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.310920 (E_RNA) where: Base-Base interactions energy: -399.842 where: short stacking energy: -155.771 Base-Backbone interact. energy: -0.002 local terms energy: -146.466347 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -47.024 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: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -474.510634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.510634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.496458 (E_RNA) where: Base-Base interactions energy: -356.690 where: short stacking energy: -124.584 Base-Backbone interact. energy: 0.077 local terms energy: -118.882970 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -466.870884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.870884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.976931 (E_RNA) where: Base-Base interactions energy: -347.419 where: short stacking energy: -131.341 Base-Backbone interact. energy: -0.939 local terms energy: -122.618192 where: bonds (distance) C4'-P energy: -9.018 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -582.194397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.194397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.385464 (E_RNA) where: Base-Base interactions energy: -424.728 where: short stacking energy: -165.018 Base-Backbone interact. energy: -0.002 local terms energy: -157.655682 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -47.705 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: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -590.605046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.605046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.753129 (E_RNA) where: Base-Base interactions energy: -428.322 where: short stacking energy: -171.348 Base-Backbone interact. energy: -0.000 local terms energy: -162.430843 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -51.932 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: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -584.545450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.545450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.764411 (E_RNA) where: Base-Base interactions energy: -416.279 where: short stacking energy: -162.289 Base-Backbone interact. energy: -0.412 local terms energy: -168.073458 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -50.344 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: 119 Temperature: 1.050000 Total energy: -575.973777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.973777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.296149 (E_RNA) where: Base-Base interactions energy: -426.264 where: short stacking energy: -168.397 Base-Backbone interact. energy: -0.001 local terms energy: -150.783906 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -576.993377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.993377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.324831 (E_RNA) where: Base-Base interactions energy: -408.196 where: short stacking energy: -160.398 Base-Backbone interact. energy: -0.122 local terms energy: -169.007262 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -49.754 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: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -552.603181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.603181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.248907 (E_RNA) where: Base-Base interactions energy: -404.570 where: short stacking energy: -157.363 Base-Backbone interact. energy: -0.002 local terms energy: -148.676162 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -548.938904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.938904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.142051 (E_RNA) where: Base-Base interactions energy: -401.402 where: short stacking energy: -149.040 Base-Backbone interact. energy: -0.011 local terms energy: -147.728520 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -480.792906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.792906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.784453 (E_RNA) where: Base-Base interactions energy: -356.075 where: short stacking energy: -129.239 Base-Backbone interact. energy: 1.476 local terms energy: -127.185951 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -538.662266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.662266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.859863 (E_RNA) where: Base-Base interactions energy: -398.253 where: short stacking energy: -160.791 Base-Backbone interact. energy: -0.026 local terms energy: -140.580849 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -49.311 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: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -468.035274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.035274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.125971 (E_RNA) where: Base-Base interactions energy: -346.370 where: short stacking energy: -116.688 Base-Backbone interact. energy: 4.717 local terms energy: -128.473001 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -32.563 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -588.970234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.970234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.145013 (E_RNA) where: Base-Base interactions energy: -424.806 where: short stacking energy: -165.105 Base-Backbone interact. energy: 0.233 local terms energy: -164.572319 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -49.764 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: 120 Temperature: 0.950000 Total energy: -587.006459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.006459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.283126 (E_RNA) where: Base-Base interactions energy: -425.934 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.165 local terms energy: -161.183928 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -573.098741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.098741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.562987 (E_RNA) where: Base-Base interactions energy: -423.877 where: short stacking energy: -166.027 Base-Backbone interact. energy: -0.004 local terms energy: -149.681962 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -582.707948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.707948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.001885 (E_RNA) where: Base-Base interactions energy: -427.521 where: short stacking energy: -166.228 Base-Backbone interact. energy: -0.001 local terms energy: -155.480710 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -50.204 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: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -566.316799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.316799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.770999 (E_RNA) where: Base-Base interactions energy: -407.057 where: short stacking energy: -159.188 Base-Backbone interact. energy: -0.012 local terms energy: -159.702514 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -558.825282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.825282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.815011 (E_RNA) where: Base-Base interactions energy: -408.700 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.001 local terms energy: -151.114133 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -551.409561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.409561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.992166 (E_RNA) where: Base-Base interactions energy: -408.809 where: short stacking energy: -158.152 Base-Backbone interact. energy: -0.005 local terms energy: -143.177928 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -50.935 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: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -493.482888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.482888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.108912 (E_RNA) where: Base-Base interactions energy: -368.179 where: short stacking energy: -137.427 Base-Backbone interact. energy: 5.138 local terms energy: -131.068166 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -550.156770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.156770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.588802 (E_RNA) where: Base-Base interactions energy: -400.571 where: short stacking energy: -158.782 Base-Backbone interact. energy: -0.000 local terms energy: -150.017690 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -47.112 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: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -486.748533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.748533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.538958 (E_RNA) where: Base-Base interactions energy: -362.634 where: short stacking energy: -132.314 Base-Backbone interact. energy: 1.920 local terms energy: -126.825292 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -35.514 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: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -585.754094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.754094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.873278 (E_RNA) where: Base-Base interactions energy: -422.148 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.002 local terms energy: -163.723176 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -582.989985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.989985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.253968 (E_RNA) where: Base-Base interactions energy: -428.451 where: short stacking energy: -165.592 Base-Backbone interact. energy: -0.041 local terms energy: -154.761601 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -579.591862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.591862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.748193 (E_RNA) where: Base-Base interactions energy: -422.661 where: short stacking energy: -168.735 Base-Backbone interact. energy: -0.007 local terms energy: -157.080578 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -573.091457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.091457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.568776 (E_RNA) where: Base-Base interactions energy: -408.447 where: short stacking energy: -155.856 Base-Backbone interact. energy: -0.008 local terms energy: -165.114649 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -50.971 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: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -573.555514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.555514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.708358 (E_RNA) where: Base-Base interactions energy: -417.517 where: short stacking energy: -164.366 Base-Backbone interact. energy: -0.122 local terms energy: -156.069461 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -569.706057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.706057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.055850 (E_RNA) where: Base-Base interactions energy: -415.175 where: short stacking energy: -162.722 Base-Backbone interact. energy: -0.004 local terms energy: -154.877115 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -554.772414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.772414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.984571 (E_RNA) where: Base-Base interactions energy: -409.084 where: short stacking energy: -155.816 Base-Backbone interact. energy: -0.133 local terms energy: -145.767396 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -49.236 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: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -552.714966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.714966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.013132 (E_RNA) where: Base-Base interactions energy: -394.212 where: short stacking energy: -152.388 Base-Backbone interact. energy: -0.005 local terms energy: -158.795810 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -491.478806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.478806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.861815 (E_RNA) where: Base-Base interactions energy: -348.284 where: short stacking energy: -116.395 Base-Backbone interact. energy: -0.836 local terms energy: -142.741055 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -38.511 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: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -470.926267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.926267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.852148 (E_RNA) where: Base-Base interactions energy: -342.447 where: short stacking energy: -130.206 Base-Backbone interact. energy: -0.224 local terms energy: -132.181741 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -587.465831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.465831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.566500 (E_RNA) where: Base-Base interactions energy: -430.877 where: short stacking energy: -166.363 Base-Backbone interact. energy: -0.008 local terms energy: -156.681952 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -49.946 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: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -588.321902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.321902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.710466 (E_RNA) where: Base-Base interactions energy: -428.489 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.004 local terms energy: -160.217278 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -50.880 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: 122 Temperature: 1.000000 Total energy: -589.055440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.055440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.159657 (E_RNA) where: Base-Base interactions energy: -430.239 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.001 local terms energy: -158.919923 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -49.278 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: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -575.273540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.273540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.650428 (E_RNA) where: Base-Base interactions energy: -418.158 where: short stacking energy: -167.218 Base-Backbone interact. energy: -0.417 local terms energy: -157.075824 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -50.555 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: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -563.396661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.396661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.716671 (E_RNA) where: Base-Base interactions energy: -415.509 where: short stacking energy: -161.674 Base-Backbone interact. energy: -0.000 local terms energy: -148.207112 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -51.574 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: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -556.766614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.766614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.166769 (E_RNA) where: Base-Base interactions energy: -397.980 where: short stacking energy: -150.825 Base-Backbone interact. energy: -0.005 local terms energy: -159.181692 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -550.265768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.265768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.478670 (E_RNA) where: Base-Base interactions energy: -399.439 where: short stacking energy: -154.647 Base-Backbone interact. energy: -0.033 local terms energy: -151.006295 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -555.966107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.966107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.662491 (E_RNA) where: Base-Base interactions energy: -421.190 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.367 local terms energy: -135.105369 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -497.028003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.028003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.551426 (E_RNA) where: Base-Base interactions energy: -377.091 where: short stacking energy: -140.428 Base-Backbone interact. energy: -0.585 local terms energy: -119.875668 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -467.567798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.567798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.840051 (E_RNA) where: Base-Base interactions energy: -347.832 where: short stacking energy: -131.186 Base-Backbone interact. energy: 0.046 local terms energy: -125.054210 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -589.554596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.554596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.956167 (E_RNA) where: Base-Base interactions energy: -426.451 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.004 local terms energy: -163.501221 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -52.145 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: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -589.354708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.354708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.790840 (E_RNA) where: Base-Base interactions energy: -424.489 where: short stacking energy: -164.745 Base-Backbone interact. energy: -0.003 local terms energy: -165.298583 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -575.560197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.560197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.817809 (E_RNA) where: Base-Base interactions energy: -415.098 where: short stacking energy: -156.592 Base-Backbone interact. energy: -0.002 local terms energy: -160.717001 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -49.960 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: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -565.149714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.149714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.306336 (E_RNA) where: Base-Base interactions energy: -422.488 where: short stacking energy: -164.243 Base-Backbone interact. energy: -0.002 local terms energy: -142.816163 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -47.881 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: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -562.700183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.700183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.821806 (E_RNA) where: Base-Base interactions energy: -406.932 where: short stacking energy: -154.929 Base-Backbone interact. energy: -0.003 local terms energy: -155.886263 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -563.458372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.458372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.569858 (E_RNA) where: Base-Base interactions energy: -415.382 where: short stacking energy: -162.406 Base-Backbone interact. energy: -0.002 local terms energy: -148.185729 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -52.117 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -553.868186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.868186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.257291 (E_RNA) where: Base-Base interactions energy: -409.910 where: short stacking energy: -156.893 Base-Backbone interact. energy: -0.043 local terms energy: -144.303633 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -47.019 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: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -490.269856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.269856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.945232 (E_RNA) where: Base-Base interactions energy: -359.049 where: short stacking energy: -130.926 Base-Backbone interact. energy: 3.083 local terms energy: -134.978797 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -42.305 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -537.099693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.099693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.873643 (E_RNA) where: Base-Base interactions energy: -388.257 where: short stacking energy: -150.239 Base-Backbone interact. energy: -0.004 local terms energy: -149.612266 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -47.747 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: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -476.541179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.541179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.252111 (E_RNA) where: Base-Base interactions energy: -361.416 where: short stacking energy: -135.556 Base-Backbone interact. energy: 0.571 local terms energy: -117.407185 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -588.957664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.957664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.114950 (E_RNA) where: Base-Base interactions energy: -428.118 where: short stacking energy: -165.390 Base-Backbone interact. energy: -0.006 local terms energy: -160.991189 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -577.569399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.569399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.715079 (E_RNA) where: Base-Base interactions energy: -421.524 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.000 local terms energy: -156.190432 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -49.236 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: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -580.973216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.973216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.203628 (E_RNA) where: Base-Base interactions energy: -425.924 where: short stacking energy: -166.875 Base-Backbone interact. energy: -0.005 local terms energy: -155.274532 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -572.518708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.518708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.691066 (E_RNA) where: Base-Base interactions energy: -420.674 where: short stacking energy: -163.941 Base-Backbone interact. energy: -0.001 local terms energy: -152.016646 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -564.240580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.240580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.683874 (E_RNA) where: Base-Base interactions energy: -404.954 where: short stacking energy: -153.432 Base-Backbone interact. energy: -0.002 local terms energy: -159.727816 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -548.633823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.633823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.038384 (E_RNA) where: Base-Base interactions energy: -395.987 where: short stacking energy: -150.895 Base-Backbone interact. energy: -0.014 local terms energy: -153.037450 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -50.624 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: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -546.660673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.660673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.214769 (E_RNA) where: Base-Base interactions energy: -403.135 where: short stacking energy: -150.511 Base-Backbone interact. energy: -0.003 local terms energy: -144.076643 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -48.970 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: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -490.717323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.717323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.424531 (E_RNA) where: Base-Base interactions energy: -371.714 where: short stacking energy: -142.348 Base-Backbone interact. energy: -1.051 local terms energy: -122.660170 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -541.050362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.050362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.262144 (E_RNA) where: Base-Base interactions energy: -399.451 where: short stacking energy: -156.973 Base-Backbone interact. energy: -0.023 local terms energy: -141.788111 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -50.109 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: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -478.079487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.079487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.097421 (E_RNA) where: Base-Base interactions energy: -352.452 where: short stacking energy: -129.382 Base-Backbone interact. energy: 1.646 local terms energy: -130.291399 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 3.018 (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: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -588.799455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.799455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.918166 (E_RNA) where: Base-Base interactions energy: -433.532 where: short stacking energy: -165.008 Base-Backbone interact. energy: -0.001 local terms energy: -155.384918 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -47.719 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: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -583.581768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.581768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.716588 (E_RNA) where: Base-Base interactions energy: -420.629 where: short stacking energy: -165.079 Base-Backbone interact. energy: -0.003 local terms energy: -163.084377 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -579.160631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.160631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.489030 (E_RNA) where: Base-Base interactions energy: -416.902 where: short stacking energy: -166.832 Base-Backbone interact. energy: -0.001 local terms energy: -162.586470 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -49.044 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: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -587.895256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.895256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.220717 (E_RNA) where: Base-Base interactions energy: -427.469 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.008 local terms energy: -160.743966 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -50.750 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: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -566.298384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.298384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.682345 (E_RNA) where: Base-Base interactions energy: -415.315 where: short stacking energy: -163.701 Base-Backbone interact. energy: -0.004 local terms energy: -151.363687 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -47.770 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: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -559.951465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.951465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.038087 (E_RNA) where: Base-Base interactions energy: -412.395 where: short stacking energy: -157.299 Base-Backbone interact. energy: -0.002 local terms energy: -147.641726 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -50.439 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: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -546.191542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.191542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.917305 (E_RNA) where: Base-Base interactions energy: -405.643 where: short stacking energy: -156.702 Base-Backbone interact. energy: -0.589 local terms energy: -140.685271 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -545.472141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.472141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.227870 (E_RNA) where: Base-Base interactions energy: -402.476 where: short stacking energy: -156.213 Base-Backbone interact. energy: -0.004 local terms energy: -143.747957 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -49.413 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: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -483.521384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.521384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.685855 (E_RNA) where: Base-Base interactions energy: -356.520 where: short stacking energy: -133.120 Base-Backbone interact. energy: 3.695 local terms energy: -131.860586 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -42.721 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: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -475.520971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.520971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.202562 (E_RNA) where: Base-Base interactions energy: -353.349 where: short stacking energy: -130.346 Base-Backbone interact. energy: -0.553 local terms energy: -125.300669 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -598.524019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.524019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.728004 (E_RNA) where: Base-Base interactions energy: -436.472 where: short stacking energy: -168.819 Base-Backbone interact. energy: -0.000 local terms energy: -162.255879 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -587.227319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.227319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.382519 (E_RNA) where: Base-Base interactions energy: -423.856 where: short stacking energy: -162.078 Base-Backbone interact. energy: -0.005 local terms energy: -163.521332 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -585.826908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.826908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.962874 (E_RNA) where: Base-Base interactions energy: -424.489 where: short stacking energy: -165.767 Base-Backbone interact. energy: -0.011 local terms energy: -161.462528 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -572.814152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.814152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.196499 (E_RNA) where: Base-Base interactions energy: -410.451 where: short stacking energy: -161.174 Base-Backbone interact. energy: -0.001 local terms energy: -162.744704 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -50.201 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: 126 Temperature: 1.100000 Total energy: -567.632115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.632115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.178284 (E_RNA) where: Base-Base interactions energy: -415.415 where: short stacking energy: -162.713 Base-Backbone interact. energy: -0.575 local terms energy: -152.188627 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -557.386438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.386438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.853664 (E_RNA) where: Base-Base interactions energy: -396.155 where: short stacking energy: -156.669 Base-Backbone interact. energy: -0.007 local terms energy: -161.692064 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -550.692490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.692490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.868352 (E_RNA) where: Base-Base interactions energy: -410.091 where: short stacking energy: -155.281 Base-Backbone interact. energy: -0.003 local terms energy: -140.774831 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -50.236 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: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -549.286929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.286929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.506813 (E_RNA) where: Base-Base interactions energy: -394.411 where: short stacking energy: -153.586 Base-Backbone interact. energy: 0.203 local terms energy: -155.298556 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -48.771 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: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -491.406533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.406533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.244761 (E_RNA) where: Base-Base interactions energy: -375.835 where: short stacking energy: -143.197 Base-Backbone interact. energy: 1.107 local terms energy: -117.517152 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -483.242685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.242685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.303319 (E_RNA) where: Base-Base interactions energy: -353.592 where: short stacking energy: -127.574 Base-Backbone interact. energy: 1.307 local terms energy: -132.018140 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -42.886 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: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -593.580694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.580694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.734493 (E_RNA) where: Base-Base interactions energy: -426.674 where: short stacking energy: -165.333 Base-Backbone interact. energy: -0.004 local terms energy: -167.056795 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -588.350362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.350362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.592828 (E_RNA) where: Base-Base interactions energy: -423.614 where: short stacking energy: -159.128 Base-Backbone interact. energy: -0.003 local terms energy: -164.975862 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -581.245830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.245830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.455729 (E_RNA) where: Base-Base interactions energy: -418.799 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.000 local terms energy: -162.656776 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -49.799 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: 127 Temperature: 1.050000 Total energy: -567.859518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.859518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.122668 (E_RNA) where: Base-Base interactions energy: -410.176 where: short stacking energy: -159.894 Base-Backbone interact. energy: -0.174 local terms energy: -157.773433 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -557.385828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.385828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.686543 (E_RNA) where: Base-Base interactions energy: -401.369 where: short stacking energy: -158.605 Base-Backbone interact. energy: -0.003 local terms energy: -156.314840 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -49.018 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: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -557.394537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.394537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.667003 (E_RNA) where: Base-Base interactions energy: -413.289 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.002 local terms energy: -144.376387 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -49.318 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: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -543.881315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.881315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.397872 (E_RNA) where: Base-Base interactions energy: -395.525 where: short stacking energy: -156.927 Base-Backbone interact. energy: -0.050 local terms energy: -148.823477 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -557.029540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.029540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.326855 (E_RNA) where: Base-Base interactions energy: -407.557 where: short stacking energy: -156.576 Base-Backbone interact. energy: -0.004 local terms energy: -149.766128 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -492.860515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.860515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.750502 (E_RNA) where: Base-Base interactions energy: -371.689 where: short stacking energy: -142.052 Base-Backbone interact. energy: 0.931 local terms energy: -122.992257 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -491.163532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.163532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.696576 (E_RNA) where: Base-Base interactions energy: -373.098 where: short stacking energy: -138.798 Base-Backbone interact. energy: -0.434 local terms energy: -120.164795 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -594.950983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.950983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.203725 (E_RNA) where: Base-Base interactions energy: -430.154 where: short stacking energy: -167.601 Base-Backbone interact. energy: -0.000 local terms energy: -165.048750 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -590.567886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.567886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.825810 (E_RNA) where: Base-Base interactions energy: -422.470 where: short stacking energy: -161.417 Base-Backbone interact. energy: -0.004 local terms energy: -168.351699 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -50.546 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: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -586.521944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.521944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.748218 (E_RNA) where: Base-Base interactions energy: -432.311 where: short stacking energy: -171.005 Base-Backbone interact. energy: -0.000 local terms energy: -154.437408 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -571.225398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.225398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.537954 (E_RNA) where: Base-Base interactions energy: -408.970 where: short stacking energy: -158.764 Base-Backbone interact. energy: -0.000 local terms energy: -162.567852 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -563.872630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.872630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.039683 (E_RNA) where: Base-Base interactions energy: -407.997 where: short stacking energy: -157.189 Base-Backbone interact. energy: -0.130 local terms energy: -155.912352 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -561.098278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.098278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.504139 (E_RNA) where: Base-Base interactions energy: -407.131 where: short stacking energy: -162.009 Base-Backbone interact. energy: -0.576 local terms energy: -153.797120 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -556.443167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.443167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.263552 (E_RNA) where: Base-Base interactions energy: -408.660 where: short stacking energy: -160.389 Base-Backbone interact. energy: -0.011 local terms energy: -148.592315 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -538.043548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.043548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.426405 (E_RNA) where: Base-Base interactions energy: -393.955 where: short stacking energy: -151.328 Base-Backbone interact. energy: -0.008 local terms energy: -144.464357 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -49.149 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: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -499.442992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.442992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.467330 (E_RNA) where: Base-Base interactions energy: -366.052 where: short stacking energy: -130.858 Base-Backbone interact. energy: 0.416 local terms energy: -134.830983 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -484.985446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.985446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.721342 (E_RNA) where: Base-Base interactions energy: -346.895 where: short stacking energy: -130.068 Base-Backbone interact. energy: -0.696 local terms energy: -139.130002 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -596.948293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.948293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.368708 (E_RNA) where: Base-Base interactions energy: -431.811 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.009 local terms energy: -165.547744 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -586.393725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.393725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.620519 (E_RNA) where: Base-Base interactions energy: -417.252 where: short stacking energy: -162.682 Base-Backbone interact. energy: -0.017 local terms energy: -169.351859 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -51.642 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: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -583.134070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.134070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.256632 (E_RNA) where: Base-Base interactions energy: -419.307 where: short stacking energy: -166.472 Base-Backbone interact. energy: -0.002 local terms energy: -163.947272 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -568.598194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.598194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.898774 (E_RNA) where: Base-Base interactions energy: -419.441 where: short stacking energy: -161.768 Base-Backbone interact. energy: -0.072 local terms energy: -149.385156 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -48.248 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: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -555.215049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.215049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.614794 (E_RNA) where: Base-Base interactions energy: -398.198 where: short stacking energy: -155.652 Base-Backbone interact. energy: -0.290 local terms energy: -157.125939 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -49.593 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: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -564.263947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.263947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.880479 (E_RNA) where: Base-Base interactions energy: -406.624 where: short stacking energy: -153.624 Base-Backbone interact. energy: -0.003 local terms energy: -158.252534 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -49.162 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: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -555.878008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.878008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.030137 (E_RNA) where: Base-Base interactions energy: -407.576 where: short stacking energy: -154.062 Base-Backbone interact. energy: -0.002 local terms energy: -148.452742 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -49.439 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: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -542.134512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.134512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.464594 (E_RNA) where: Base-Base interactions energy: -411.744 where: short stacking energy: -159.537 Base-Backbone interact. energy: -0.004 local terms energy: -130.717121 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -490.819749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.819749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.362093 (E_RNA) where: Base-Base interactions energy: -360.197 where: short stacking energy: -131.328 Base-Backbone interact. energy: -0.334 local terms energy: -132.831184 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -477.422697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.422697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.486149 (E_RNA) where: Base-Base interactions energy: -350.786 where: short stacking energy: -118.656 Base-Backbone interact. energy: -0.310 local terms energy: -128.389781 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -35.240 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -591.043690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.043690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.435312 (E_RNA) where: Base-Base interactions energy: -434.729 where: short stacking energy: -172.679 Base-Backbone interact. energy: -0.001 local terms energy: -156.704902 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -590.132138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.132138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.236477 (E_RNA) where: Base-Base interactions energy: -424.921 where: short stacking energy: -160.746 Base-Backbone interact. energy: -0.122 local terms energy: -165.193809 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -582.912625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.912625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.791570 (E_RNA) where: Base-Base interactions energy: -427.570 where: short stacking energy: -167.408 Base-Backbone interact. energy: -0.007 local terms energy: -156.214899 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -49.399 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: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -570.123398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.123398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.443408 (E_RNA) where: Base-Base interactions energy: -416.691 where: short stacking energy: -160.160 Base-Backbone interact. energy: -0.007 local terms energy: -153.746100 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -567.221683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.221683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.629558 (E_RNA) where: Base-Base interactions energy: -410.908 where: short stacking energy: -158.973 Base-Backbone interact. energy: -0.001 local terms energy: -156.721392 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -48.565 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: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -561.885067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.885067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.026125 (E_RNA) where: Base-Base interactions energy: -415.447 where: short stacking energy: -156.997 Base-Backbone interact. energy: -0.578 local terms energy: -146.000784 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -47.793 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: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -551.684521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.684521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.896593 (E_RNA) where: Base-Base interactions energy: -399.754 where: short stacking energy: -155.050 Base-Backbone interact. energy: -0.006 local terms energy: -152.137073 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -46.728 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: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -559.619029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.619029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.961845 (E_RNA) where: Base-Base interactions energy: -410.149 where: short stacking energy: -156.961 Base-Backbone interact. energy: -0.005 local terms energy: -149.807846 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -48.051 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: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -485.868082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.868082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.335296 (E_RNA) where: Base-Base interactions energy: -360.827 where: short stacking energy: -129.243 Base-Backbone interact. energy: -1.106 local terms energy: -124.403127 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -477.932612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.932612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.629542 (E_RNA) where: Base-Base interactions energy: -353.990 where: short stacking energy: -139.097 Base-Backbone interact. energy: -0.421 local terms energy: -124.219202 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -9.613 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -39.253 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: 131 Temperature: 0.900000 Total energy: -598.413556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.413556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.724013 (E_RNA) where: Base-Base interactions energy: -429.879 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.122 local terms energy: -168.722958 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -583.129505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.129505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.300734 (E_RNA) where: Base-Base interactions energy: -411.280 where: short stacking energy: -158.773 Base-Backbone interact. energy: -0.000 local terms energy: -172.020542 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -584.093355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.093355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.752925 (E_RNA) where: Base-Base interactions energy: -428.104 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.152 local terms energy: -156.496891 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -577.124080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.124080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.516017 (E_RNA) where: Base-Base interactions energy: -410.672 where: short stacking energy: -156.761 Base-Backbone interact. energy: -0.004 local terms energy: -166.839416 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -50.347 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: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -573.108963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.108963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.696874 (E_RNA) where: Base-Base interactions energy: -412.427 where: short stacking energy: -161.701 Base-Backbone interact. energy: -0.588 local terms energy: -160.681112 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -52.270 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: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -553.856895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.856895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.280355 (E_RNA) where: Base-Base interactions energy: -410.114 where: short stacking energy: -153.338 Base-Backbone interact. energy: 0.630 local terms energy: -144.796132 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -46.838 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: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -550.983620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.983620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.318710 (E_RNA) where: Base-Base interactions energy: -405.452 where: short stacking energy: -155.814 Base-Backbone interact. energy: -0.001 local terms energy: -145.865482 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -50.043 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: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -496.970275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.970275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.855299 (E_RNA) where: Base-Base interactions energy: -379.047 where: short stacking energy: -142.749 Base-Backbone interact. energy: 1.641 local terms energy: -120.449437 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -38.456 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: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -546.285014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.285014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.535965 (E_RNA) where: Base-Base interactions energy: -405.151 where: short stacking energy: -152.607 Base-Backbone interact. energy: -0.001 local terms energy: -141.384025 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -50.191 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: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -484.714241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.714241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.914198 (E_RNA) where: Base-Base interactions energy: -355.311 where: short stacking energy: -131.095 Base-Backbone interact. energy: -1.375 local terms energy: -129.227809 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -592.982744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.982744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.223065 (E_RNA) where: Base-Base interactions energy: -428.829 where: short stacking energy: -168.274 Base-Backbone interact. energy: -0.004 local terms energy: -164.389310 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -587.545709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.545709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.674688 (E_RNA) where: Base-Base interactions energy: -424.476 where: short stacking energy: -168.196 Base-Backbone interact. energy: -0.001 local terms energy: -163.197992 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -583.973866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.973866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.383459 (E_RNA) where: Base-Base interactions energy: -423.094 where: short stacking energy: -166.342 Base-Backbone interact. energy: -0.157 local terms energy: -161.132508 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -570.915599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.915599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.168203 (E_RNA) where: Base-Base interactions energy: -419.747 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.004 local terms energy: -151.417168 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -49.284 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: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -569.425011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.425011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.748644 (E_RNA) where: Base-Base interactions energy: -408.687 where: short stacking energy: -155.931 Base-Backbone interact. energy: -0.009 local terms energy: -161.051968 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -566.615075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.615075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.784363 (E_RNA) where: Base-Base interactions energy: -423.648 where: short stacking energy: -164.348 Base-Backbone interact. energy: -0.000 local terms energy: -143.135609 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -47.409 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: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -554.801138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.801138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.686830 (E_RNA) where: Base-Base interactions energy: -403.865 where: short stacking energy: -154.597 Base-Backbone interact. energy: -0.008 local terms energy: -151.813331 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -501.058429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.058429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.713206 (E_RNA) where: Base-Base interactions energy: -370.477 where: short stacking energy: -139.195 Base-Backbone interact. energy: -0.628 local terms energy: -130.608300 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -543.927264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.927264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.360401 (E_RNA) where: Base-Base interactions energy: -402.478 where: short stacking energy: -157.340 Base-Backbone interact. energy: -0.008 local terms energy: -141.874105 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -45.879 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -487.878445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.878445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.309738 (E_RNA) where: Base-Base interactions energy: -384.562 where: short stacking energy: -143.515 Base-Backbone interact. energy: 0.246 local terms energy: -103.993571 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -36.693 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: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -591.859744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.859744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.905770 (E_RNA) where: Base-Base interactions energy: -420.832 where: short stacking energy: -164.458 Base-Backbone interact. energy: -0.004 local terms energy: -171.069384 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -598.058991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.058991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.259099 (E_RNA) where: Base-Base interactions energy: -431.363 where: short stacking energy: -166.955 Base-Backbone interact. energy: -0.000 local terms energy: -166.895730 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -580.234365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.234365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.605288 (E_RNA) where: Base-Base interactions energy: -411.065 where: short stacking energy: -157.062 Base-Backbone interact. energy: -0.010 local terms energy: -169.529989 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -51.563 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: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -571.506449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.506449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.944294 (E_RNA) where: Base-Base interactions energy: -418.002 where: short stacking energy: -157.245 Base-Backbone interact. energy: -0.009 local terms energy: -153.933548 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -559.707821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.707821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.798843 (E_RNA) where: Base-Base interactions energy: -406.112 where: short stacking energy: -156.493 Base-Backbone interact. energy: -0.002 local terms energy: -153.684621 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -558.627681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.627681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.455109 (E_RNA) where: Base-Base interactions energy: -408.108 where: short stacking energy: -159.733 Base-Backbone interact. energy: -0.001 local terms energy: -151.346549 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -552.987732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.987732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.537691 (E_RNA) where: Base-Base interactions energy: -400.851 where: short stacking energy: -153.098 Base-Backbone interact. energy: -0.002 local terms energy: -152.684543 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -551.387380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.387380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.515233 (E_RNA) where: Base-Base interactions energy: -409.840 where: short stacking energy: -157.493 Base-Backbone interact. energy: -0.000 local terms energy: -141.707270 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -502.451726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.451726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.045224 (E_RNA) where: Base-Base interactions energy: -357.989 where: short stacking energy: -138.948 Base-Backbone interact. energy: 0.649 local terms energy: -146.704996 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -42.287 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: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -479.637278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.637278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.835902 (E_RNA) where: Base-Base interactions energy: -358.026 where: short stacking energy: -133.608 Base-Backbone interact. energy: 1.394 local terms energy: -125.203283 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 2.199 (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: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -591.139946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.139946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.221363 (E_RNA) where: Base-Base interactions energy: -423.779 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.002 local terms energy: -167.440341 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -577.762916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.762916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.285485 (E_RNA) where: Base-Base interactions energy: -419.643 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.000 local terms energy: -158.642013 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -51.721 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: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -579.810421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.810421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.071624 (E_RNA) where: Base-Base interactions energy: -418.211 where: short stacking energy: -161.974 Base-Backbone interact. energy: -0.591 local terms energy: -161.269076 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -573.513409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.513409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.922204 (E_RNA) where: Base-Base interactions energy: -416.815 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.011 local terms energy: -157.095869 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -50.590 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: 134 Temperature: 1.100000 Total energy: -560.962829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.962829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.220442 (E_RNA) where: Base-Base interactions energy: -409.916 where: short stacking energy: -155.548 Base-Backbone interact. energy: -0.001 local terms energy: -151.303309 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -47.452 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: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -552.167485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.167485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.385639 (E_RNA) where: Base-Base interactions energy: -405.358 where: short stacking energy: -158.705 Base-Backbone interact. energy: -0.003 local terms energy: -147.025076 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -47.482 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: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -552.980157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.980157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.796645 (E_RNA) where: Base-Base interactions energy: -392.532 where: short stacking energy: -157.621 Base-Backbone interact. energy: -0.003 local terms energy: -161.261725 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -543.936225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.936225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.825711 (E_RNA) where: Base-Base interactions energy: -401.848 where: short stacking energy: -153.503 Base-Backbone interact. energy: -0.001 local terms energy: -142.977511 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -494.902386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.902386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.269896 (E_RNA) where: Base-Base interactions energy: -370.039 where: short stacking energy: -130.346 Base-Backbone interact. energy: -0.143 local terms energy: -125.087105 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -496.719466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.719466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.102305 (E_RNA) where: Base-Base interactions energy: -362.144 where: short stacking energy: -128.623 Base-Backbone interact. energy: -0.462 local terms energy: -134.495861 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -601.442779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.442779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.534517 (E_RNA) where: Base-Base interactions energy: -435.847 where: short stacking energy: -170.526 Base-Backbone interact. energy: -0.000 local terms energy: -165.686708 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -52.443 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: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -587.956990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.956990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.280098 (E_RNA) where: Base-Base interactions energy: -423.939 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.001 local terms energy: -164.339549 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -573.210444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.210444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.408973 (E_RNA) where: Base-Base interactions energy: -418.530 where: short stacking energy: -164.626 Base-Backbone interact. energy: -0.002 local terms energy: -154.876692 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -564.930206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.930206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.187122 (E_RNA) where: Base-Base interactions energy: -411.144 where: short stacking energy: -159.664 Base-Backbone interact. energy: -0.001 local terms energy: -154.042699 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -48.687 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: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -568.874730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.874730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.126560 (E_RNA) where: Base-Base interactions energy: -412.050 where: short stacking energy: -152.991 Base-Backbone interact. energy: -0.006 local terms energy: -157.070043 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -555.746460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.746460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.352345 (E_RNA) where: Base-Base interactions energy: -405.453 where: short stacking energy: -151.958 Base-Backbone interact. energy: -0.226 local terms energy: -150.673956 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -47.845 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: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -549.430916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.430916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.947093 (E_RNA) where: Base-Base interactions energy: -410.131 where: short stacking energy: -161.935 Base-Backbone interact. energy: -0.001 local terms energy: -139.815109 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -556.915521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.915521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.467466 (E_RNA) where: Base-Base interactions energy: -411.302 where: short stacking energy: -158.881 Base-Backbone interact. energy: -0.001 local terms energy: -146.164135 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -48.965 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: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -490.561367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.561367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.725467 (E_RNA) where: Base-Base interactions energy: -360.704 where: short stacking energy: -126.453 Base-Backbone interact. energy: -0.389 local terms energy: -132.632454 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -479.372224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.372224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.186767 (E_RNA) where: Base-Base interactions energy: -348.299 where: short stacking energy: -129.001 Base-Backbone interact. energy: 2.672 local terms energy: -134.559730 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -36.106 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: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -594.167123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.167123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.322885 (E_RNA) where: Base-Base interactions energy: -431.281 where: short stacking energy: -168.936 Base-Backbone interact. energy: -0.283 local terms energy: -162.758050 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -580.870178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.870178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.345576 (E_RNA) where: Base-Base interactions energy: -417.937 where: short stacking energy: -166.138 Base-Backbone interact. energy: -0.161 local terms energy: -163.247668 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -582.173374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.173374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.349356 (E_RNA) where: Base-Base interactions energy: -419.335 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.006 local terms energy: -163.008292 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -48.281 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: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -573.578944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.578944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.987105 (E_RNA) where: Base-Base interactions energy: -422.238 where: short stacking energy: -165.059 Base-Backbone interact. energy: -0.001 local terms energy: -151.748077 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -48.738 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: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -571.163308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.163308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.560189 (E_RNA) where: Base-Base interactions energy: -424.703 where: short stacking energy: -163.300 Base-Backbone interact. energy: -0.256 local terms energy: -146.600790 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -570.396859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.396859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.045018 (E_RNA) where: Base-Base interactions energy: -406.406 where: short stacking energy: -155.458 Base-Backbone interact. energy: -0.034 local terms energy: -164.605067 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -548.671886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.671886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.286340 (E_RNA) where: Base-Base interactions energy: -395.875 where: short stacking energy: -154.153 Base-Backbone interact. energy: -0.004 local terms energy: -153.407509 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -548.429240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.429240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.621811 (E_RNA) where: Base-Base interactions energy: -412.243 where: short stacking energy: -151.023 Base-Backbone interact. energy: -0.014 local terms energy: -136.365266 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -491.268263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.268263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.726134 (E_RNA) where: Base-Base interactions energy: -357.604 where: short stacking energy: -138.260 Base-Backbone interact. energy: -0.388 local terms energy: -134.734815 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -479.828172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.828172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.469125 (E_RNA) where: Base-Base interactions energy: -360.619 where: short stacking energy: -135.905 Base-Backbone interact. energy: -0.615 local terms energy: -120.235522 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -12.326 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -591.661164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.661164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.292255 (E_RNA) where: Base-Base interactions energy: -426.858 where: short stacking energy: -168.797 Base-Backbone interact. energy: -0.157 local terms energy: -165.277127 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -50.947 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: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -584.013678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.013678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.104971 (E_RNA) where: Base-Base interactions energy: -425.000 where: short stacking energy: -161.663 Base-Backbone interact. energy: -0.003 local terms energy: -160.096090 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -582.399305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.399305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.748449 (E_RNA) where: Base-Base interactions energy: -429.523 where: short stacking energy: -169.803 Base-Backbone interact. energy: -0.000 local terms energy: -153.225444 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -569.304763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.304763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.022278 (E_RNA) where: Base-Base interactions energy: -416.947 where: short stacking energy: -165.686 Base-Backbone interact. energy: -0.283 local terms energy: -152.792652 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -562.454987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.454987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.889602 (E_RNA) where: Base-Base interactions energy: -406.611 where: short stacking energy: -158.052 Base-Backbone interact. energy: -0.001 local terms energy: -156.278349 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -558.314772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.314772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.639275 (E_RNA) where: Base-Base interactions energy: -404.367 where: short stacking energy: -154.669 Base-Backbone interact. energy: -0.000 local terms energy: -154.272153 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -545.100999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.100999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.609941 (E_RNA) where: Base-Base interactions energy: -394.181 where: short stacking energy: -151.312 Base-Backbone interact. energy: -0.075 local terms energy: -151.353577 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -45.457 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -543.073984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.073984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.315061 (E_RNA) where: Base-Base interactions energy: -400.637 where: short stacking energy: -154.946 Base-Backbone interact. energy: -0.005 local terms energy: -142.672723 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -50.058 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: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -477.941167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.941167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.907660 (E_RNA) where: Base-Base interactions energy: -347.829 where: short stacking energy: -134.981 Base-Backbone interact. energy: 0.216 local terms energy: -136.294724 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 5.966 (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: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -510.663178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.663178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.081847 (E_RNA) where: Base-Base interactions energy: -376.972 where: short stacking energy: -135.032 Base-Backbone interact. energy: 0.632 local terms energy: -134.741911 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -593.832296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.832296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.019469 (E_RNA) where: Base-Base interactions energy: -424.583 where: short stacking energy: -165.101 Base-Backbone interact. energy: -0.280 local terms energy: -169.719616 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -587.725219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.725219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.196964 (E_RNA) where: Base-Base interactions energy: -425.395 where: short stacking energy: -169.991 Base-Backbone interact. energy: -0.009 local terms energy: -162.792684 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -48.147 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: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -583.315080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.315080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.516413 (E_RNA) where: Base-Base interactions energy: -427.280 where: short stacking energy: -167.519 Base-Backbone interact. energy: -0.002 local terms energy: -156.234382 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -46.911 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: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -575.853842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.853842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.229817 (E_RNA) where: Base-Base interactions energy: -415.826 where: short stacking energy: -168.780 Base-Backbone interact. energy: -0.004 local terms energy: -160.399660 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -50.780 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: 138 Temperature: 1.100000 Total energy: -561.959081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.959081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.077856 (E_RNA) where: Base-Base interactions energy: -410.439 where: short stacking energy: -154.519 Base-Backbone interact. energy: -0.000 local terms energy: -151.638205 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -50.752 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: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -541.036131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.036131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.650413 (E_RNA) where: Base-Base interactions energy: -404.031 where: short stacking energy: -153.637 Base-Backbone interact. energy: -0.010 local terms energy: -137.609603 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -543.760010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.760010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.227055 (E_RNA) where: Base-Base interactions energy: -391.680 where: short stacking energy: -150.438 Base-Backbone interact. energy: -0.116 local terms energy: -152.430638 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -542.824999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.824999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.213347 (E_RNA) where: Base-Base interactions energy: -401.823 where: short stacking energy: -158.858 Base-Backbone interact. energy: -0.456 local terms energy: -140.934313 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -496.171109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.171109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.319564 (E_RNA) where: Base-Base interactions energy: -378.346 where: short stacking energy: -137.102 Base-Backbone interact. energy: 2.715 local terms energy: -122.688262 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 2.148 (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: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -485.306120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.306120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.478208 (E_RNA) where: Base-Base interactions energy: -365.572 where: short stacking energy: -136.127 Base-Backbone interact. energy: 0.227 local terms energy: -122.133762 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -38.212 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: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -592.336391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.336391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.513003 (E_RNA) where: Base-Base interactions energy: -429.184 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.001 local terms energy: -163.327406 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -588.271921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.271921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.515886 (E_RNA) where: Base-Base interactions energy: -420.409 where: short stacking energy: -163.049 Base-Backbone interact. energy: -0.003 local terms energy: -168.155815 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -584.611582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.611582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.730094 (E_RNA) where: Base-Base interactions energy: -422.657 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.001 local terms energy: -162.072008 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -574.617683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.617683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.396507 (E_RNA) where: Base-Base interactions energy: -412.700 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.009 local terms energy: -162.687672 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -51.319 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: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -564.027927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.027927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.154829 (E_RNA) where: Base-Base interactions energy: -416.041 where: short stacking energy: -164.937 Base-Backbone interact. energy: -0.001 local terms energy: -148.112779 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -551.951314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.951314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.038942 (E_RNA) where: Base-Base interactions energy: -404.372 where: short stacking energy: -153.950 Base-Backbone interact. energy: -0.084 local terms energy: -147.582097 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -541.532269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.532269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.126486 (E_RNA) where: Base-Base interactions energy: -395.537 where: short stacking energy: -152.004 Base-Backbone interact. energy: -0.064 local terms energy: -146.524885 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -47.213 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: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -519.441384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.441384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.020777 (E_RNA) where: Base-Base interactions energy: -379.472 where: short stacking energy: -139.289 Base-Backbone interact. energy: 3.697 local terms energy: -144.245733 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -38.957 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: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -529.345708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.345708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.974738 (E_RNA) where: Base-Base interactions energy: -388.652 where: short stacking energy: -141.334 Base-Backbone interact. energy: -0.002 local terms energy: -141.320520 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -47.614 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: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -494.496621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.496621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.378901 (E_RNA) where: Base-Base interactions energy: -351.749 where: short stacking energy: -126.646 Base-Backbone interact. energy: 0.419 local terms energy: -146.049258 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -41.688 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -587.091152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.091152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.294996 (E_RNA) where: Base-Base interactions energy: -421.063 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.124 local terms energy: -166.108218 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -589.136992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.136992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.510580 (E_RNA) where: Base-Base interactions energy: -426.309 where: short stacking energy: -169.662 Base-Backbone interact. energy: -0.292 local terms energy: -162.909305 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -50.457 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: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -580.659839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.659839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.971614 (E_RNA) where: Base-Base interactions energy: -428.013 where: short stacking energy: -170.682 Base-Backbone interact. energy: -0.003 local terms energy: -152.955748 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -50.272 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: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -576.319832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.319832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.422118 (E_RNA) where: Base-Base interactions energy: -411.958 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.000 local terms energy: -164.464006 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -50.578 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: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -550.967178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.967178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.612797 (E_RNA) where: Base-Base interactions energy: -398.441 where: short stacking energy: -157.357 Base-Backbone interact. energy: -0.291 local terms energy: -152.880843 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -49.460 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: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -551.136978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.136978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.054142 (E_RNA) where: Base-Base interactions energy: -409.553 where: short stacking energy: -161.469 Base-Backbone interact. energy: -0.277 local terms energy: -142.224046 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -521.387386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.387386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.914604 (E_RNA) where: Base-Base interactions energy: -393.831 where: short stacking energy: -144.772 Base-Backbone interact. energy: 3.732 local terms energy: -131.816142 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -40.592 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: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -539.034980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.034980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.829095 (E_RNA) where: Base-Base interactions energy: -394.821 where: short stacking energy: -155.280 Base-Backbone interact. energy: -0.156 local terms energy: -144.852408 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -486.677325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.677325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.354699 (E_RNA) where: Base-Base interactions energy: -358.814 where: short stacking energy: -129.662 Base-Backbone interact. energy: 0.322 local terms energy: -128.863502 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -37.165 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: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -524.848821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.848821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.243618 (E_RNA) where: Base-Base interactions energy: -396.587 where: short stacking energy: -152.228 Base-Backbone interact. energy: -0.032 local terms energy: -128.624087 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -48.383 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: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -590.318492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.318492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.558872 (E_RNA) where: Base-Base interactions energy: -416.765 where: short stacking energy: -162.136 Base-Backbone interact. energy: -0.000 local terms energy: -173.793801 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -585.671266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.671266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.797100 (E_RNA) where: Base-Base interactions energy: -426.801 where: short stacking energy: -163.964 Base-Backbone interact. energy: -0.000 local terms energy: -158.996041 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -48.898 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: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -587.144703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.144703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.632616 (E_RNA) where: Base-Base interactions energy: -425.621 where: short stacking energy: -167.988 Base-Backbone interact. energy: -0.000 local terms energy: -162.113352 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -563.315782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.315782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.791502 (E_RNA) where: Base-Base interactions energy: -406.011 where: short stacking energy: -152.546 Base-Backbone interact. energy: -0.430 local terms energy: -157.350534 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -50.356 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: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -571.440880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.440880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.670112 (E_RNA) where: Base-Base interactions energy: -415.110 where: short stacking energy: -160.004 Base-Backbone interact. energy: -0.003 local terms energy: -156.557828 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -52.002 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: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -551.975902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.975902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.286852 (E_RNA) where: Base-Base interactions energy: -403.765 where: short stacking energy: -154.060 Base-Backbone interact. energy: -0.000 local terms energy: -148.521355 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -44.087 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: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -511.003008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.003008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.216575 (E_RNA) where: Base-Base interactions energy: -373.183 where: short stacking energy: -146.254 Base-Backbone interact. energy: 1.752 local terms energy: -140.786073 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -498.887261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.887261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.433105 (E_RNA) where: Base-Base interactions energy: -370.432 where: short stacking energy: -137.045 Base-Backbone interact. energy: 1.075 local terms energy: -130.076423 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -534.285762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.285762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.807357 (E_RNA) where: Base-Base interactions energy: -394.150 where: short stacking energy: -151.089 Base-Backbone interact. energy: -0.010 local terms energy: -140.647509 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -47.083 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: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -519.390654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.390654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.619144 (E_RNA) where: Base-Base interactions energy: -380.745 where: short stacking energy: -152.503 Base-Backbone interact. energy: -0.001 local terms energy: -139.873798 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -44.855 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: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -591.381205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.381205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.697582 (E_RNA) where: Base-Base interactions energy: -427.846 where: short stacking energy: -168.486 Base-Backbone interact. energy: -0.001 local terms energy: -163.850284 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -50.957 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: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -579.606015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.606015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.793547 (E_RNA) where: Base-Base interactions energy: -420.749 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.001 local terms energy: -159.043291 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -571.792597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.792597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.100065 (E_RNA) where: Base-Base interactions energy: -418.329 where: short stacking energy: -154.330 Base-Backbone interact. energy: -0.008 local terms energy: -153.763625 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -50.435 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: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -581.067564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.067564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.426005 (E_RNA) where: Base-Base interactions energy: -418.398 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.001 local terms energy: -163.027109 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -553.256788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.256788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.672902 (E_RNA) where: Base-Base interactions energy: -407.345 where: short stacking energy: -155.715 Base-Backbone interact. energy: -0.000 local terms energy: -146.327393 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -563.809875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.809875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.565869 (E_RNA) where: Base-Base interactions energy: -412.367 where: short stacking energy: -157.966 Base-Backbone interact. energy: -0.001 local terms energy: -152.197553 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -497.869900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.869900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.301901 (E_RNA) where: Base-Base interactions energy: -359.695 where: short stacking energy: -136.750 Base-Backbone interact. energy: -0.723 local terms energy: -138.883772 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -488.174492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.174492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.050907 (E_RNA) where: Base-Base interactions energy: -361.169 where: short stacking energy: -132.475 Base-Backbone interact. energy: 0.084 local terms energy: -129.966264 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -40.916 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: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -531.805208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.805208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.187283 (E_RNA) where: Base-Base interactions energy: -389.461 where: short stacking energy: -147.063 Base-Backbone interact. energy: -0.413 local terms energy: -142.313123 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -533.256088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.256088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.647915 (E_RNA) where: Base-Base interactions energy: -397.220 where: short stacking energy: -153.248 Base-Backbone interact. energy: -0.004 local terms energy: -137.315177 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -587.720825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.720825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.961614 (E_RNA) where: Base-Base interactions energy: -418.817 where: short stacking energy: -162.146 Base-Backbone interact. energy: -0.043 local terms energy: -169.101440 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -584.856614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.856614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.201479 (E_RNA) where: Base-Base interactions energy: -422.782 where: short stacking energy: -154.693 Base-Backbone interact. energy: -0.001 local terms energy: -162.418611 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -577.110347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.110347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.277706 (E_RNA) where: Base-Base interactions energy: -416.600 where: short stacking energy: -159.620 Base-Backbone interact. energy: -0.001 local terms energy: -160.676630 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -51.257 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: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -569.672117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.672117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.846352 (E_RNA) where: Base-Base interactions energy: -405.834 where: short stacking energy: -156.934 Base-Backbone interact. energy: -0.001 local terms energy: -164.010665 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -46.995 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: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -565.349477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.349477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.838807 (E_RNA) where: Base-Base interactions energy: -417.397 where: short stacking energy: -163.034 Base-Backbone interact. energy: -0.001 local terms energy: -148.441270 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -557.722514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.722514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.871586 (E_RNA) where: Base-Base interactions energy: -407.814 where: short stacking energy: -161.157 Base-Backbone interact. energy: -0.001 local terms energy: -150.056764 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -48.521 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: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -512.365908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.365908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.004271 (E_RNA) where: Base-Base interactions energy: -376.771 where: short stacking energy: -135.144 Base-Backbone interact. energy: 1.423 local terms energy: -137.656207 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -37.316 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: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -544.305073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.305073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.617068 (E_RNA) where: Base-Base interactions energy: -398.434 where: short stacking energy: -155.048 Base-Backbone interact. energy: -0.009 local terms energy: -146.174524 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -479.066867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.066867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.613341 (E_RNA) where: Base-Base interactions energy: -353.433 where: short stacking energy: -121.331 Base-Backbone interact. energy: 1.734 local terms energy: -127.915043 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -533.521917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.521917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.247073 (E_RNA) where: Base-Base interactions energy: -400.798 where: short stacking energy: -152.106 Base-Backbone interact. energy: -0.001 local terms energy: -133.605339 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -590.832224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.832224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.023342 (E_RNA) where: Base-Base interactions energy: -419.431 where: short stacking energy: -163.415 Base-Backbone interact. energy: -0.001 local terms energy: -171.591455 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -593.149141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.149141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.559793 (E_RNA) where: Base-Base interactions energy: -421.799 where: short stacking energy: -161.761 Base-Backbone interact. energy: -0.022 local terms energy: -171.738725 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -51.467 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: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -575.982691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.982691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.716806 (E_RNA) where: Base-Base interactions energy: -424.170 where: short stacking energy: -165.991 Base-Backbone interact. energy: -0.001 local terms energy: -152.546334 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -572.768738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.768738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.141823 (E_RNA) where: Base-Base interactions energy: -411.099 where: short stacking energy: -159.378 Base-Backbone interact. energy: -0.001 local terms energy: -162.042688 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -48.831 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: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -564.405480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.405480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.477997 (E_RNA) where: Base-Base interactions energy: -416.223 where: short stacking energy: -162.121 Base-Backbone interact. energy: -0.000 local terms energy: -149.254916 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -557.531052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.531052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.841668 (E_RNA) where: Base-Base interactions energy: -405.614 where: short stacking energy: -153.467 Base-Backbone interact. energy: -0.123 local terms energy: -152.105483 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -50.056 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: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -538.079734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.079734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.238381 (E_RNA) where: Base-Base interactions energy: -400.033 where: short stacking energy: -152.496 Base-Backbone interact. energy: -0.001 local terms energy: -138.204391 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -504.637979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.637979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.078554 (E_RNA) where: Base-Base interactions energy: -365.949 where: short stacking energy: -140.048 Base-Backbone interact. energy: -0.504 local terms energy: -139.625417 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -37.761 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: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -535.471262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.471262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.974812 (E_RNA) where: Base-Base interactions energy: -400.442 where: short stacking energy: -151.168 Base-Backbone interact. energy: -0.002 local terms energy: -135.998639 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -464.989697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.989697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.474431 (E_RNA) where: Base-Base interactions energy: -345.073 where: short stacking energy: -123.125 Base-Backbone interact. energy: -1.250 local terms energy: -123.151742 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -601.745900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.745900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.258454 (E_RNA) where: Base-Base interactions energy: -429.959 where: short stacking energy: -168.720 Base-Backbone interact. energy: 0.132 local terms energy: -172.430658 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -50.537 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: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -580.564880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.564880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.995041 (E_RNA) where: Base-Base interactions energy: -420.979 where: short stacking energy: -167.371 Base-Backbone interact. energy: -0.127 local terms energy: -159.889555 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -577.633766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.633766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.894390 (E_RNA) where: Base-Base interactions energy: -420.288 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.002 local terms energy: -160.523474 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.919 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -580.201556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.201556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.306474 (E_RNA) where: Base-Base interactions energy: -416.128 where: short stacking energy: -165.677 Base-Backbone interact. energy: -0.001 local terms energy: -164.177508 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -561.804697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.804697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.024153 (E_RNA) where: Base-Base interactions energy: -416.703 where: short stacking energy: -160.896 Base-Backbone interact. energy: -0.631 local terms energy: -144.690379 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -47.466 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: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -566.210808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.210808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.697130 (E_RNA) where: Base-Base interactions energy: -407.552 where: short stacking energy: -156.016 Base-Backbone interact. energy: -0.001 local terms energy: -159.144043 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -546.818326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.818326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.971453 (E_RNA) where: Base-Base interactions energy: -390.319 where: short stacking energy: -147.507 Base-Backbone interact. energy: -0.002 local terms energy: -156.650483 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -48.593 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: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -533.252074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.252074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.740520 (E_RNA) where: Base-Base interactions energy: -392.022 where: short stacking energy: -150.145 Base-Backbone interact. energy: -0.363 local terms energy: -141.355346 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -48.630 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: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -484.977153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.977153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.407548 (E_RNA) where: Base-Base interactions energy: -350.921 where: short stacking energy: -135.979 Base-Backbone interact. energy: 0.144 local terms energy: -135.630805 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -460.948299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.948299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.850439 (E_RNA) where: Base-Base interactions energy: -335.604 where: short stacking energy: -121.933 Base-Backbone interact. energy: -1.297 local terms energy: -126.950154 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -593.524610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.524610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.674784 (E_RNA) where: Base-Base interactions energy: -420.974 where: short stacking energy: -164.612 Base-Backbone interact. energy: -0.042 local terms energy: -172.659564 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -52.600 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -594.970019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.970019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.078617 (E_RNA) where: Base-Base interactions energy: -432.335 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.000 local terms energy: -162.743897 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -579.164597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.164597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.554542 (E_RNA) where: Base-Base interactions energy: -417.891 where: short stacking energy: -166.460 Base-Backbone interact. energy: -0.002 local terms energy: -161.660778 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -52.745 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -586.000754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.000754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.086443 (E_RNA) where: Base-Base interactions energy: -418.754 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.013 local terms energy: -167.943356 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -572.113688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.113688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.195020 (E_RNA) where: Base-Base interactions energy: -422.378 where: short stacking energy: -160.767 Base-Backbone interact. energy: -0.007 local terms energy: -149.930995 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -553.688400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.688400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.997182 (E_RNA) where: Base-Base interactions energy: -401.399 where: short stacking energy: -152.274 Base-Backbone interact. energy: -0.006 local terms energy: -152.592733 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -48.058 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: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -552.076049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.076049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.101438 (E_RNA) where: Base-Base interactions energy: -413.339 where: short stacking energy: -157.742 Base-Backbone interact. energy: -0.004 local terms energy: -138.758489 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -48.317 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: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -524.933408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.933408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.579435 (E_RNA) where: Base-Base interactions energy: -387.508 where: short stacking energy: -150.146 Base-Backbone interact. energy: -0.010 local terms energy: -138.061353 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -44.171 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: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -487.237939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.237939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.746641 (E_RNA) where: Base-Base interactions energy: -360.067 where: short stacking energy: -131.866 Base-Backbone interact. energy: -0.441 local terms energy: -127.238152 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -473.270845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.270845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.938891 (E_RNA) where: Base-Base interactions energy: -353.002 where: short stacking energy: -133.632 Base-Backbone interact. energy: -0.101 local terms energy: -123.836401 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -596.563573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.563573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.123743 (E_RNA) where: Base-Base interactions energy: -431.472 where: short stacking energy: -165.267 Base-Backbone interact. energy: -0.003 local terms energy: -165.648505 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -49.603 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: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -586.728825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.728825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.933239 (E_RNA) where: Base-Base interactions energy: -423.029 where: short stacking energy: -163.798 Base-Backbone interact. energy: -0.002 local terms energy: -163.902789 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -50.213 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: 147 Temperature: 1.000000 Total energy: -582.746713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.746713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.893998 (E_RNA) where: Base-Base interactions energy: -414.859 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.000 local terms energy: -168.034866 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -51.899 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: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -581.976020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.976020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.279565 (E_RNA) where: Base-Base interactions energy: -416.392 where: short stacking energy: -159.589 Base-Backbone interact. energy: -0.000 local terms energy: -165.886890 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -566.328009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.328009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.956480 (E_RNA) where: Base-Base interactions energy: -413.315 where: short stacking energy: -161.434 Base-Backbone interact. energy: -0.004 local terms energy: -155.967090 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -557.721935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.721935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.668741 (E_RNA) where: Base-Base interactions energy: -408.251 where: short stacking energy: -160.554 Base-Backbone interact. energy: -0.042 local terms energy: -150.376244 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -48.075 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: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -558.645152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.645152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.013631 (E_RNA) where: Base-Base interactions energy: -414.623 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.004 local terms energy: -144.386778 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -46.022 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: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -542.084571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.084571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.781409 (E_RNA) where: Base-Base interactions energy: -407.673 where: short stacking energy: -160.011 Base-Backbone interact. energy: -0.012 local terms energy: -135.096252 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -45.879 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: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -471.893555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.893555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.530697 (E_RNA) where: Base-Base interactions energy: -339.934 where: short stacking energy: -121.588 Base-Backbone interact. energy: -0.920 local terms energy: -132.676538 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -461.283775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.283775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.516981 (E_RNA) where: Base-Base interactions energy: -330.629 where: short stacking energy: -126.193 Base-Backbone interact. energy: 1.086 local terms energy: -132.973993 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -589.352424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.352424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.640982 (E_RNA) where: Base-Base interactions energy: -424.461 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.044 local terms energy: -165.135678 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -580.200518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.200518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.495693 (E_RNA) where: Base-Base interactions energy: -412.980 where: short stacking energy: -157.010 Base-Backbone interact. energy: -0.001 local terms energy: -167.514087 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -579.385461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.385461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.557232 (E_RNA) where: Base-Base interactions energy: -417.904 where: short stacking energy: -163.894 Base-Backbone interact. energy: -0.041 local terms energy: -161.612147 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -50.388 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: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -576.495654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.495654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.880872 (E_RNA) where: Base-Base interactions energy: -412.494 where: short stacking energy: -159.843 Base-Backbone interact. energy: -0.603 local terms energy: -163.784108 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -568.367893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.367893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.642385 (E_RNA) where: Base-Base interactions energy: -407.697 where: short stacking energy: -157.205 Base-Backbone interact. energy: -0.590 local terms energy: -160.355786 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -49.338 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: 148 Temperature: 1.150000 Total energy: -551.880543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.880543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.166641 (E_RNA) where: Base-Base interactions energy: -395.487 where: short stacking energy: -147.377 Base-Backbone interact. energy: -0.013 local terms energy: -158.235348 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -540.763501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.763501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.311425 (E_RNA) where: Base-Base interactions energy: -401.999 where: short stacking energy: -153.977 Base-Backbone interact. energy: -0.276 local terms energy: -139.035503 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -46.975 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: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -553.775475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.775475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.002107 (E_RNA) where: Base-Base interactions energy: -406.376 where: short stacking energy: -152.465 Base-Backbone interact. energy: -0.009 local terms energy: -147.617244 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -496.693008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.693008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.992610 (E_RNA) where: Base-Base interactions energy: -372.672 where: short stacking energy: -138.999 Base-Backbone interact. energy: -0.752 local terms energy: -129.568509 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 6.300 (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: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -459.516783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.516783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.672593 (E_RNA) where: Base-Base interactions energy: -340.658 where: short stacking energy: -129.316 Base-Backbone interact. energy: 3.556 local terms energy: -125.570170 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -31.812 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -599.297918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.297918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.465034 (E_RNA) where: Base-Base interactions energy: -434.245 where: short stacking energy: -170.915 Base-Backbone interact. energy: -0.005 local terms energy: -165.215637 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -52.406 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: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -585.963233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.963233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.067420 (E_RNA) where: Base-Base interactions energy: -423.711 where: short stacking energy: -161.534 Base-Backbone interact. energy: 0.131 local terms energy: -162.487556 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -577.962165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.962165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.068198 (E_RNA) where: Base-Base interactions energy: -421.436 where: short stacking energy: -160.952 Base-Backbone interact. energy: -0.042 local terms energy: -156.590558 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -51.494 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: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -571.314833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.314833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.509111 (E_RNA) where: Base-Base interactions energy: -407.296 where: short stacking energy: -159.667 Base-Backbone interact. energy: -0.002 local terms energy: -164.211260 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -51.295 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: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -574.080683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.080683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.423461 (E_RNA) where: Base-Base interactions energy: -411.311 where: short stacking energy: -157.785 Base-Backbone interact. energy: -0.044 local terms energy: -163.068812 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -552.242366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.242366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.626338 (E_RNA) where: Base-Base interactions energy: -407.611 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.020 local terms energy: -144.995706 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -542.518778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.518778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.171618 (E_RNA) where: Base-Base interactions energy: -402.416 where: short stacking energy: -152.978 Base-Backbone interact. energy: -0.005 local terms energy: -140.749937 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -47.677 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: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -544.373129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.373129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.633309 (E_RNA) where: Base-Base interactions energy: -396.231 where: short stacking energy: -154.357 Base-Backbone interact. energy: -0.002 local terms energy: -148.400346 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -487.839496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.839496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.657505 (E_RNA) where: Base-Base interactions energy: -371.214 where: short stacking energy: -140.103 Base-Backbone interact. energy: -0.260 local terms energy: -117.183188 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -473.436334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.436334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.103826 (E_RNA) where: Base-Base interactions energy: -353.056 where: short stacking energy: -133.159 Base-Backbone interact. energy: -0.320 local terms energy: -122.728191 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -596.689291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.689291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.831445 (E_RNA) where: Base-Base interactions energy: -431.135 where: short stacking energy: -163.257 Base-Backbone interact. energy: -0.576 local terms energy: -166.405619 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -586.506853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.506853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.702967 (E_RNA) where: Base-Base interactions energy: -420.798 where: short stacking energy: -158.392 Base-Backbone interact. energy: -0.002 local terms energy: -165.902857 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -48.674 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: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -578.634592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.634592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.855037 (E_RNA) where: Base-Base interactions energy: -429.857 where: short stacking energy: -163.937 Base-Backbone interact. energy: -0.001 local terms energy: -149.900068 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -576.713806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.713806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.530709 (E_RNA) where: Base-Base interactions energy: -419.248 where: short stacking energy: -159.910 Base-Backbone interact. energy: -0.164 local terms energy: -158.118504 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -49.604 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: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -563.724803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.724803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.911748 (E_RNA) where: Base-Base interactions energy: -424.657 where: short stacking energy: -163.040 Base-Backbone interact. energy: -0.001 local terms energy: -139.253267 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -48.790 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: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -561.960474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.960474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.198175 (E_RNA) where: Base-Base interactions energy: -411.344 where: short stacking energy: -157.321 Base-Backbone interact. energy: -0.591 local terms energy: -150.263879 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -47.279 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: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -550.929728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.929728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.078450 (E_RNA) where: Base-Base interactions energy: -409.769 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.001 local terms energy: -141.308412 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -49.100 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: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -542.003919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.003919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.412674 (E_RNA) where: Base-Base interactions energy: -400.370 where: short stacking energy: -153.707 Base-Backbone interact. energy: 1.458 local terms energy: -143.868543 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -472.357271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.357271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.911740 (E_RNA) where: Base-Base interactions energy: -358.165 where: short stacking energy: -136.218 Base-Backbone interact. energy: 0.541 local terms energy: -118.287972 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -12.610 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 3.554 (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: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -475.202270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.202270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.944170 (E_RNA) where: Base-Base interactions energy: -349.286 where: short stacking energy: -132.836 Base-Backbone interact. energy: -0.575 local terms energy: -127.083372 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -591.899317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.899317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.166114 (E_RNA) where: Base-Base interactions energy: -426.484 where: short stacking energy: -164.870 Base-Backbone interact. energy: -0.003 local terms energy: -165.906930 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -578.636559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.636559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.683614 (E_RNA) where: Base-Base interactions energy: -421.803 where: short stacking energy: -159.867 Base-Backbone interact. energy: -0.047 local terms energy: -157.579077 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -585.713113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.713113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.991414 (E_RNA) where: Base-Base interactions energy: -422.308 where: short stacking energy: -164.410 Base-Backbone interact. energy: -0.336 local terms energy: -163.346947 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -50.496 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: 151 Temperature: 1.050000 Total energy: -571.846028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.846028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.105074 (E_RNA) where: Base-Base interactions energy: -415.935 where: short stacking energy: -158.979 Base-Backbone interact. energy: -0.159 local terms energy: -156.011396 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -50.449 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: 151 Temperature: 1.100000 Total energy: -565.130161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.130161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.331212 (E_RNA) where: Base-Base interactions energy: -407.157 where: short stacking energy: -159.385 Base-Backbone interact. energy: -0.122 local terms energy: -158.051837 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -558.942433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.942433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.143869 (E_RNA) where: Base-Base interactions energy: -410.545 where: short stacking energy: -160.412 Base-Backbone interact. energy: -0.001 local terms energy: -148.598149 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -45.771 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: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -553.554270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.554270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.818214 (E_RNA) where: Base-Base interactions energy: -407.190 where: short stacking energy: -153.499 Base-Backbone interact. energy: -0.006 local terms energy: -146.621947 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -48.841 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: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -532.114869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.114869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.594134 (E_RNA) where: Base-Base interactions energy: -392.181 where: short stacking energy: -141.537 Base-Backbone interact. energy: -0.442 local terms energy: -140.258804 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -469.669478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.669478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.077949 (E_RNA) where: Base-Base interactions energy: -350.990 where: short stacking energy: -132.288 Base-Backbone interact. energy: -0.270 local terms energy: -122.817842 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 4.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -460.144406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.144406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.913753 (E_RNA) where: Base-Base interactions energy: -337.702 where: short stacking energy: -124.059 Base-Backbone interact. energy: 1.789 local terms energy: -127.000891 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -593.302355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.302355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.381747 (E_RNA) where: Base-Base interactions energy: -430.235 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.000 local terms energy: -163.364518 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -582.048458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.048458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.711498 (E_RNA) where: Base-Base interactions energy: -425.356 where: short stacking energy: -162.942 Base-Backbone interact. energy: -0.001 local terms energy: -158.853464 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -583.757465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.757465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.273085 (E_RNA) where: Base-Base interactions energy: -422.506 where: short stacking energy: -165.850 Base-Backbone interact. energy: -0.127 local terms energy: -161.640934 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -577.963856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.963856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.245174 (E_RNA) where: Base-Base interactions energy: -416.642 where: short stacking energy: -162.640 Base-Backbone interact. energy: -0.003 local terms energy: -161.599985 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -50.567 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: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -570.161867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.161867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.490982 (E_RNA) where: Base-Base interactions energy: -416.017 where: short stacking energy: -159.257 Base-Backbone interact. energy: -0.088 local terms energy: -154.386147 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -557.190187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.190187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.372265 (E_RNA) where: Base-Base interactions energy: -410.534 where: short stacking energy: -161.966 Base-Backbone interact. energy: -0.010 local terms energy: -146.828383 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -50.863 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: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -547.075642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.075642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.946591 (E_RNA) where: Base-Base interactions energy: -393.205 where: short stacking energy: -150.088 Base-Backbone interact. energy: -0.070 local terms energy: -154.671293 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -534.951703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.951703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.194601 (E_RNA) where: Base-Base interactions energy: -391.543 where: short stacking energy: -150.869 Base-Backbone interact. energy: -0.296 local terms energy: -143.356462 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -46.329 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: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -482.122531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.122531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.694285 (E_RNA) where: Base-Base interactions energy: -350.817 where: short stacking energy: -133.427 Base-Backbone interact. energy: 0.386 local terms energy: -134.263377 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -476.920032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.920032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.523091 (E_RNA) where: Base-Base interactions energy: -348.516 where: short stacking energy: -126.068 Base-Backbone interact. energy: -0.000 local terms energy: -130.006800 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -587.929566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.929566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.186557 (E_RNA) where: Base-Base interactions energy: -419.275 where: short stacking energy: -167.800 Base-Backbone interact. energy: -0.157 local terms energy: -168.929729 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.257 (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: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -588.677296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.677296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.791694 (E_RNA) where: Base-Base interactions energy: -420.994 where: short stacking energy: -166.380 Base-Backbone interact. energy: -0.000 local terms energy: -167.797566 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -51.401 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: 153 Temperature: 1.000000 Total energy: -573.214807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.214807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.444689 (E_RNA) where: Base-Base interactions energy: -416.660 where: short stacking energy: -159.790 Base-Backbone interact. energy: -0.076 local terms energy: -156.708434 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -581.350229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.350229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.637779 (E_RNA) where: Base-Base interactions energy: -421.186 where: short stacking energy: -162.219 Base-Backbone interact. energy: -0.001 local terms energy: -160.450521 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -569.163127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.163127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.372783 (E_RNA) where: Base-Base interactions energy: -413.041 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.011 local terms energy: -156.320893 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -49.715 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: 153 Temperature: 1.150000 Total energy: -561.115018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.115018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.428530 (E_RNA) where: Base-Base interactions energy: -411.638 where: short stacking energy: -153.293 Base-Backbone interact. energy: -0.001 local terms energy: -149.789030 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -52.001 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: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -564.851329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.851329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.271083 (E_RNA) where: Base-Base interactions energy: -404.225 where: short stacking energy: -151.076 Base-Backbone interact. energy: -0.003 local terms energy: -161.043331 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -502.704025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.704025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.529629 (E_RNA) where: Base-Base interactions energy: -375.190 where: short stacking energy: -142.996 Base-Backbone interact. energy: 1.803 local terms energy: -133.142639 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -519.514311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.514311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.947612 (E_RNA) where: Base-Base interactions energy: -377.374 where: short stacking energy: -146.621 Base-Backbone interact. energy: -0.590 local terms energy: -141.984174 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -474.456186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.456186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.440253 (E_RNA) where: Base-Base interactions energy: -349.488 where: short stacking energy: -123.903 Base-Backbone interact. energy: 0.963 local terms energy: -126.914795 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -597.293343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.293343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.757136 (E_RNA) where: Base-Base interactions energy: -425.292 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.001 local terms energy: -172.463435 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -579.818547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.818547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.057498 (E_RNA) where: Base-Base interactions energy: -414.822 where: short stacking energy: -166.681 Base-Backbone interact. energy: -0.299 local terms energy: -164.935742 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -51.255 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: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -580.501086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.501086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.628563 (E_RNA) where: Base-Base interactions energy: -417.087 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.000 local terms energy: -163.540971 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -49.766 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: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -568.988659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.988659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.643409 (E_RNA) where: Base-Base interactions energy: -413.849 where: short stacking energy: -164.101 Base-Backbone interact. energy: -0.015 local terms energy: -155.779876 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -571.793523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.793523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.908899 (E_RNA) where: Base-Base interactions energy: -422.600 where: short stacking energy: -163.943 Base-Backbone interact. energy: -0.004 local terms energy: -149.304449 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -50.595 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: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -556.187824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.187824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.333724 (E_RNA) where: Base-Base interactions energy: -413.320 where: short stacking energy: -160.514 Base-Backbone interact. energy: -0.001 local terms energy: -143.012792 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -554.060385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.060385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.616692 (E_RNA) where: Base-Base interactions energy: -394.602 where: short stacking energy: -151.581 Base-Backbone interact. energy: -0.001 local terms energy: -160.013535 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -49.529 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: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -523.459674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.459674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.705999 (E_RNA) where: Base-Base interactions energy: -391.968 where: short stacking energy: -155.684 Base-Backbone interact. energy: -0.651 local terms energy: -131.087226 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -40.407 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: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -534.505966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.505966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.849636 (E_RNA) where: Base-Base interactions energy: -390.063 where: short stacking energy: -154.889 Base-Backbone interact. energy: -0.103 local terms energy: -144.971603 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.344 (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: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -481.680555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.680555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.991444 (E_RNA) where: Base-Base interactions energy: -351.019 where: short stacking energy: -131.499 Base-Backbone interact. energy: 1.758 local terms energy: -134.730142 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -592.244119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.244119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.734989 (E_RNA) where: Base-Base interactions energy: -423.359 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.001 local terms energy: -169.374981 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -586.816904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.816904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.026306 (E_RNA) where: Base-Base interactions energy: -427.580 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.001 local terms energy: -159.445275 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -592.149919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.149919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.245569 (E_RNA) where: Base-Base interactions energy: -425.297 where: short stacking energy: -166.562 Base-Backbone interact. energy: -0.005 local terms energy: -166.943524 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -49.557 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: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -571.285867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.285867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.538141 (E_RNA) where: Base-Base interactions energy: -415.166 where: short stacking energy: -161.739 Base-Backbone interact. energy: -0.000 local terms energy: -156.371350 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -48.412 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: 155 Temperature: 1.100000 Total energy: -569.418368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.418368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.661398 (E_RNA) where: Base-Base interactions energy: -409.711 where: short stacking energy: -160.990 Base-Backbone interact. energy: -0.003 local terms energy: -159.948078 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -565.403373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.403373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.519054 (E_RNA) where: Base-Base interactions energy: -414.469 where: short stacking energy: -157.756 Base-Backbone interact. energy: -0.000 local terms energy: -151.049300 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -48.657 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: 155 Temperature: 1.200000 Total energy: -557.593434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.593434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.943074 (E_RNA) where: Base-Base interactions energy: -409.168 where: short stacking energy: -158.519 Base-Backbone interact. energy: -0.000 local terms energy: -148.774327 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -51.495 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: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -549.761851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.761851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.888402 (E_RNA) where: Base-Base interactions energy: -402.765 where: short stacking energy: -152.181 Base-Backbone interact. energy: 0.002 local terms energy: -147.124922 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -44.647 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: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -493.731228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.731228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.118495 (E_RNA) where: Base-Base interactions energy: -358.510 where: short stacking energy: -134.739 Base-Backbone interact. energy: -0.115 local terms energy: -136.494101 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -471.682459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.682459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.149851 (E_RNA) where: Base-Base interactions energy: -366.957 where: short stacking energy: -127.951 Base-Backbone interact. energy: -0.738 local terms energy: -104.454860 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -36.001 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: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -591.455654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.455654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.556159 (E_RNA) where: Base-Base interactions energy: -427.515 where: short stacking energy: -171.303 Base-Backbone interact. energy: -0.005 local terms energy: -164.036453 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -589.973655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.973655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.101874 (E_RNA) where: Base-Base interactions energy: -422.385 where: short stacking energy: -164.635 Base-Backbone interact. energy: -0.002 local terms energy: -167.715173 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -51.358 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: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -577.567883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.567883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.864059 (E_RNA) where: Base-Base interactions energy: -425.825 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.004 local terms energy: -152.112501 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -569.843704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.843704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.512001 (E_RNA) where: Base-Base interactions energy: -415.422 where: short stacking energy: -159.763 Base-Backbone interact. energy: -0.006 local terms energy: -155.084030 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -570.414128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.414128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.752112 (E_RNA) where: Base-Base interactions energy: -417.901 where: short stacking energy: -157.923 Base-Backbone interact. energy: -0.138 local terms energy: -153.373574 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -575.478571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.478571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.879131 (E_RNA) where: Base-Base interactions energy: -420.064 where: short stacking energy: -162.965 Base-Backbone interact. energy: -0.045 local terms energy: -155.770359 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -50.406 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: 156 Temperature: 1.200000 Total energy: -563.123954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.123954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.436122 (E_RNA) where: Base-Base interactions energy: -412.292 where: short stacking energy: -167.797 Base-Backbone interact. energy: -0.000 local terms energy: -151.143732 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -538.645765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.645765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.847812 (E_RNA) where: Base-Base interactions energy: -392.553 where: short stacking energy: -147.282 Base-Backbone interact. energy: -0.019 local terms energy: -147.590562 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -481.268721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.268721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.576814 (E_RNA) where: Base-Base interactions energy: -349.387 where: short stacking energy: -124.394 Base-Backbone interact. energy: 4.263 local terms energy: -138.453139 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -487.911996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.911996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.360018 (E_RNA) where: Base-Base interactions energy: -347.225 where: short stacking energy: -123.990 Base-Backbone interact. energy: -0.056 local terms energy: -142.078994 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -40.743 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: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -594.025631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.025631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.244853 (E_RNA) where: Base-Base interactions energy: -426.725 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.000 local terms energy: -167.519785 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -51.605 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -590.203055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.203055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.289109 (E_RNA) where: Base-Base interactions energy: -433.540 where: short stacking energy: -170.952 Base-Backbone interact. energy: -0.002 local terms energy: -156.747368 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -563.073653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.073653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.282165 (E_RNA) where: Base-Base interactions energy: -417.933 where: short stacking energy: -156.259 Base-Backbone interact. energy: -0.007 local terms energy: -145.487726 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -566.099476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.099476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.244677 (E_RNA) where: Base-Base interactions energy: -420.158 where: short stacking energy: -164.169 Base-Backbone interact. energy: -0.006 local terms energy: -146.454506 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -568.283751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.283751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.522084 (E_RNA) where: Base-Base interactions energy: -408.116 where: short stacking energy: -156.074 Base-Backbone interact. energy: -0.001 local terms energy: -160.405760 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -575.443630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.443630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.651832 (E_RNA) where: Base-Base interactions energy: -420.048 where: short stacking energy: -161.195 Base-Backbone interact. energy: -0.000 local terms energy: -155.603671 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -50.604 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: 157 Temperature: 1.200000 Total energy: -567.083834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.083834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.840627 (E_RNA) where: Base-Base interactions energy: -415.101 where: short stacking energy: -161.197 Base-Backbone interact. energy: -0.002 local terms energy: -152.737822 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -544.085794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.085794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.771391 (E_RNA) where: Base-Base interactions energy: -395.532 where: short stacking energy: -152.080 Base-Backbone interact. energy: -0.012 local terms energy: -152.418423 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.190 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -487.365579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.365579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.425646 (E_RNA) where: Base-Base interactions energy: -354.043 where: short stacking energy: -127.863 Base-Backbone interact. energy: -0.477 local terms energy: -133.905786 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -478.500832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.500832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.340947 (E_RNA) where: Base-Base interactions energy: -365.612 where: short stacking energy: -130.617 Base-Backbone interact. energy: -0.017 local terms energy: -113.712416 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -37.165 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: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -596.177530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.177530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.272466 (E_RNA) where: Base-Base interactions energy: -430.307 where: short stacking energy: -165.632 Base-Backbone interact. energy: -0.001 local terms energy: -165.964830 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -588.244705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.244705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.567143 (E_RNA) where: Base-Base interactions energy: -429.784 where: short stacking energy: -169.611 Base-Backbone interact. energy: 0.035 local terms energy: -158.818046 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -49.539 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: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -574.213207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.213207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.807230 (E_RNA) where: Base-Base interactions energy: -417.081 where: short stacking energy: -163.309 Base-Backbone interact. energy: -0.001 local terms energy: -157.724890 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -50.683 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: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -553.828510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.828510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.656015 (E_RNA) where: Base-Base interactions energy: -412.739 where: short stacking energy: -158.546 Base-Backbone interact. energy: 0.330 local terms energy: -143.337416 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -560.403879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.403879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.580002 (E_RNA) where: Base-Base interactions energy: -412.784 where: short stacking energy: -158.778 Base-Backbone interact. energy: -0.001 local terms energy: -147.795411 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -50.012 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: 158 Temperature: 1.150000 Total energy: -564.488474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.488474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.596485 (E_RNA) where: Base-Base interactions energy: -420.517 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.001 local terms energy: -144.079162 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -49.834 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: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -560.422237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.422237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.778451 (E_RNA) where: Base-Base interactions energy: -415.925 where: short stacking energy: -164.401 Base-Backbone interact. energy: -0.001 local terms energy: -144.852860 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -538.231271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.231271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.730683 (E_RNA) where: Base-Base interactions energy: -408.148 where: short stacking energy: -159.711 Base-Backbone interact. energy: -0.191 local terms energy: -131.494210 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -488.368490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.368490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.084740 (E_RNA) where: Base-Base interactions energy: -349.657 where: short stacking energy: -126.791 Base-Backbone interact. energy: 2.076 local terms energy: -142.503178 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -466.945437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.945437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.262888 (E_RNA) where: Base-Base interactions energy: -353.978 where: short stacking energy: -122.289 Base-Backbone interact. energy: -0.165 local terms energy: -114.120064 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -33.954 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -595.369186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.369186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.663022 (E_RNA) where: Base-Base interactions energy: -426.816 where: short stacking energy: -165.937 Base-Backbone interact. energy: -0.001 local terms energy: -168.846871 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -50.260 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: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -592.606429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.606429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.751693 (E_RNA) where: Base-Base interactions energy: -418.574 where: short stacking energy: -165.391 Base-Backbone interact. energy: -0.041 local terms energy: -174.136604 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -50.271 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: 159 Temperature: 1.000000 Total energy: -585.375771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.375771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.638327 (E_RNA) where: Base-Base interactions energy: -417.847 where: short stacking energy: -162.201 Base-Backbone interact. energy: -0.003 local terms energy: -167.787971 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -566.636245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.636245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.998540 (E_RNA) where: Base-Base interactions energy: -412.699 where: short stacking energy: -154.907 Base-Backbone interact. energy: -0.002 local terms energy: -154.297403 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -49.402 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: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -553.223282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.223282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.440115 (E_RNA) where: Base-Base interactions energy: -409.268 where: short stacking energy: -161.093 Base-Backbone interact. energy: -0.007 local terms energy: -144.708198 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -570.021879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.021879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.410521 (E_RNA) where: Base-Base interactions energy: -415.113 where: short stacking energy: -163.083 Base-Backbone interact. energy: -0.004 local terms energy: -155.292940 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -551.403333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.403333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.890693 (E_RNA) where: Base-Base interactions energy: -413.900 where: short stacking energy: -162.164 Base-Backbone interact. energy: -0.001 local terms energy: -137.989258 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -47.371 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: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -537.987682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.987682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.042327 (E_RNA) where: Base-Base interactions energy: -386.458 where: short stacking energy: -150.747 Base-Backbone interact. energy: -0.307 local terms energy: -154.462340 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.185 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -491.774508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.774508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.152394 (E_RNA) where: Base-Base interactions energy: -358.911 where: short stacking energy: -138.218 Base-Backbone interact. energy: -1.097 local terms energy: -133.144894 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -40.754 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: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -476.179781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.179781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.092849 (E_RNA) where: Base-Base interactions energy: -350.143 where: short stacking energy: -127.429 Base-Backbone interact. energy: 5.550 local terms energy: -132.500292 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -592.274014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.274014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.332127 (E_RNA) where: Base-Base interactions energy: -426.969 where: short stacking energy: -164.886 Base-Backbone interact. energy: -0.001 local terms energy: -165.362350 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -47.991 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: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -594.767753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.767753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.831619 (E_RNA) where: Base-Base interactions energy: -431.497 where: short stacking energy: -163.944 Base-Backbone interact. energy: -0.001 local terms energy: -163.678404 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -577.688902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.688902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.107184 (E_RNA) where: Base-Base interactions energy: -419.462 where: short stacking energy: -165.820 Base-Backbone interact. energy: -0.223 local terms energy: -158.421574 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -569.360002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.360002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.585848 (E_RNA) where: Base-Base interactions energy: -415.253 where: short stacking energy: -159.019 Base-Backbone interact. energy: -0.006 local terms energy: -154.326496 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -567.146225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.146225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.790648 (E_RNA) where: Base-Base interactions energy: -410.645 where: short stacking energy: -162.038 Base-Backbone interact. energy: -0.004 local terms energy: -157.141676 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -537.522038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.522038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.137377 (E_RNA) where: Base-Base interactions energy: -401.205 where: short stacking energy: -156.246 Base-Backbone interact. energy: -0.001 local terms energy: -138.544909 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -548.787260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.787260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.995766 (E_RNA) where: Base-Base interactions energy: -400.382 where: short stacking energy: -158.545 Base-Backbone interact. energy: -0.000 local terms energy: -150.256571 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -531.179198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.179198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.587652 (E_RNA) where: Base-Base interactions energy: -393.612 where: short stacking energy: -151.456 Base-Backbone interact. energy: -0.005 local terms energy: -137.969977 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -46.583 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: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -490.633940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.633940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.860887 (E_RNA) where: Base-Base interactions energy: -359.996 where: short stacking energy: -137.614 Base-Backbone interact. energy: -0.900 local terms energy: -134.965459 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 5.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -495.482324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.482324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.390633 (E_RNA) where: Base-Base interactions energy: -376.007 where: short stacking energy: -137.761 Base-Backbone interact. energy: 4.437 local terms energy: -124.820633 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -593.308208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.308208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.807243 (E_RNA) where: Base-Base interactions energy: -427.893 where: short stacking energy: -170.502 Base-Backbone interact. energy: -0.122 local terms energy: -165.791825 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -51.147 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: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -581.399867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.399867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.669241 (E_RNA) where: Base-Base interactions energy: -425.528 where: short stacking energy: -165.934 Base-Backbone interact. energy: -0.010 local terms energy: -156.131073 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -46.026 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: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -580.310193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.310193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.653846 (E_RNA) where: Base-Base interactions energy: -419.939 where: short stacking energy: -168.035 Base-Backbone interact. energy: -0.001 local terms energy: -160.714049 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -47.306 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: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -576.911930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.911930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.313631 (E_RNA) where: Base-Base interactions energy: -417.693 where: short stacking energy: -158.434 Base-Backbone interact. energy: -0.017 local terms energy: -159.603798 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -50.364 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: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -553.269122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.269122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.871923 (E_RNA) where: Base-Base interactions energy: -410.102 where: short stacking energy: -154.176 Base-Backbone interact. energy: -0.130 local terms energy: -143.640727 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -47.867 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: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -539.603887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.603887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.303592 (E_RNA) where: Base-Base interactions energy: -395.616 where: short stacking energy: -148.901 Base-Backbone interact. energy: -0.049 local terms energy: -144.637775 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -552.148497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.148497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.744444 (E_RNA) where: Base-Base interactions energy: -400.132 where: short stacking energy: -153.807 Base-Backbone interact. energy: -0.002 local terms energy: -154.883786 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.273 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -546.405213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.405213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.684228 (E_RNA) where: Base-Base interactions energy: -410.312 where: short stacking energy: -155.930 Base-Backbone interact. energy: -0.043 local terms energy: -136.329313 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -46.957 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: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -480.016392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.016392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.803660 (E_RNA) where: Base-Base interactions energy: -350.446 where: short stacking energy: -131.498 Base-Backbone interact. energy: -0.714 local terms energy: -131.643858 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -487.989968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.989968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.569488 (E_RNA) where: Base-Base interactions energy: -349.855 where: short stacking energy: -135.606 Base-Backbone interact. energy: -1.412 local terms energy: -138.302556 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -587.851143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.851143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.352648 (E_RNA) where: Base-Base interactions energy: -425.706 where: short stacking energy: -162.571 Base-Backbone interact. energy: -0.006 local terms energy: -162.640720 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -591.514649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.514649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.960425 (E_RNA) where: Base-Base interactions energy: -415.014 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.000 local terms energy: -176.946053 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -51.895 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: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -576.590156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.590156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.863701 (E_RNA) where: Base-Base interactions energy: -425.994 where: short stacking energy: -165.764 Base-Backbone interact. energy: -0.002 local terms energy: -150.868034 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -563.267073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.267073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.406514 (E_RNA) where: Base-Base interactions energy: -416.345 where: short stacking energy: -154.926 Base-Backbone interact. energy: -0.002 local terms energy: -147.058976 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -47.933 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: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -560.382417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.382417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.770818 (E_RNA) where: Base-Base interactions energy: -421.782 where: short stacking energy: -160.513 Base-Backbone interact. energy: -0.011 local terms energy: -138.977529 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -553.584044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.584044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.906207 (E_RNA) where: Base-Base interactions energy: -413.298 where: short stacking energy: -156.358 Base-Backbone interact. energy: -0.239 local terms energy: -140.368759 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -49.982 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: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -556.583557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.583557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.749916 (E_RNA) where: Base-Base interactions energy: -406.350 where: short stacking energy: -158.437 Base-Backbone interact. energy: -0.017 local terms energy: -150.382483 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -48.798 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: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -532.701105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.701105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.998154 (E_RNA) where: Base-Base interactions energy: -396.558 where: short stacking energy: -152.424 Base-Backbone interact. energy: -0.044 local terms energy: -139.776339 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.380 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -494.849008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.849008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.453113 (E_RNA) where: Base-Base interactions energy: -360.014 where: short stacking energy: -139.258 Base-Backbone interact. energy: -1.358 local terms energy: -134.081620 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -475.407267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.407267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.963613 (E_RNA) where: Base-Base interactions energy: -349.132 where: short stacking energy: -136.918 Base-Backbone interact. energy: -0.879 local terms energy: -128.952917 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 3.556 (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: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -589.224097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.224097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.753041 (E_RNA) where: Base-Base interactions energy: -414.013 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.001 local terms energy: -175.738777 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -52.482 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: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -584.647853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.647853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.917127 (E_RNA) where: Base-Base interactions energy: -423.611 where: short stacking energy: -166.674 Base-Backbone interact. energy: -0.002 local terms energy: -161.304166 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -48.830 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: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -577.038976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.038976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.358760 (E_RNA) where: Base-Base interactions energy: -424.101 where: short stacking energy: -167.296 Base-Backbone interact. energy: -0.004 local terms energy: -153.253588 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -567.110234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.110234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.375642 (E_RNA) where: Base-Base interactions energy: -419.965 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.002 local terms energy: -147.408065 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -49.549 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: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -562.187880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.187880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.603215 (E_RNA) where: Base-Base interactions energy: -413.231 where: short stacking energy: -160.396 Base-Backbone interact. energy: -0.280 local terms energy: -149.092318 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -51.336 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: 163 Temperature: 1.150000 Total energy: -558.298417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.298417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.497612 (E_RNA) where: Base-Base interactions energy: -404.621 where: short stacking energy: -157.894 Base-Backbone interact. energy: -0.001 local terms energy: -153.875339 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -46.776 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: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -551.152682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.152682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.479432 (E_RNA) where: Base-Base interactions energy: -397.077 where: short stacking energy: -155.102 Base-Backbone interact. energy: -0.414 local terms energy: -153.988375 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -49.954 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: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -507.697370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.697370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.790342 (E_RNA) where: Base-Base interactions energy: -373.002 where: short stacking energy: -145.920 Base-Backbone interact. energy: -0.894 local terms energy: -134.894224 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -39.503 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: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -521.522730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.522730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.280285 (E_RNA) where: Base-Base interactions energy: -384.688 where: short stacking energy: -152.830 Base-Backbone interact. energy: -0.044 local terms energy: -138.701606 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -459.195777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.195777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.943929 (E_RNA) where: Base-Base interactions energy: -348.121 where: short stacking energy: -123.871 Base-Backbone interact. energy: 1.965 local terms energy: -116.787704 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -600.798562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.798562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.882798 (E_RNA) where: Base-Base interactions energy: -433.219 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.000 local terms energy: -167.663926 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -52.381 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: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -588.647513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.647513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.075053 (E_RNA) where: Base-Base interactions energy: -432.588 where: short stacking energy: -169.868 Base-Backbone interact. energy: -0.005 local terms energy: -156.482406 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -583.530023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.530023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.054236 (E_RNA) where: Base-Base interactions energy: -425.067 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.042 local terms energy: -158.945014 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -51.049 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: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -567.934037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.934037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.391877 (E_RNA) where: Base-Base interactions energy: -413.992 where: short stacking energy: -157.387 Base-Backbone interact. energy: -0.001 local terms energy: -154.399731 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -572.184393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.184393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.490340 (E_RNA) where: Base-Base interactions energy: -421.096 where: short stacking energy: -161.762 Base-Backbone interact. energy: -0.014 local terms energy: -151.380032 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -563.778445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.778445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.053031 (E_RNA) where: Base-Base interactions energy: -414.286 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.630 local terms energy: -149.136468 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -47.027 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: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -518.946329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.946329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.299162 (E_RNA) where: Base-Base interactions energy: -377.664 where: short stacking energy: -146.397 Base-Backbone interact. energy: -0.443 local terms energy: -141.192264 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -40.386 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: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -544.174476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.174476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.880994 (E_RNA) where: Base-Base interactions energy: -402.061 where: short stacking energy: -156.417 Base-Backbone interact. energy: -0.160 local terms energy: -142.659527 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -530.393548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.393548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.158288 (E_RNA) where: Base-Base interactions energy: -397.959 where: short stacking energy: -150.727 Base-Backbone interact. energy: -0.003 local terms energy: -134.814865 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.619 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -472.078303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.078303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.389847 (E_RNA) where: Base-Base interactions energy: -349.959 where: short stacking energy: -130.777 Base-Backbone interact. energy: 0.946 local terms energy: -125.376359 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -35.253 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: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -589.844403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.844403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.096867 (E_RNA) where: Base-Base interactions energy: -420.781 where: short stacking energy: -160.953 Base-Backbone interact. energy: -0.001 local terms energy: -169.315473 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -49.247 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: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -582.912438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.912438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.230657 (E_RNA) where: Base-Base interactions energy: -422.688 where: short stacking energy: -163.419 Base-Backbone interact. energy: -0.160 local terms energy: -160.382930 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -587.835274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.835274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.011287 (E_RNA) where: Base-Base interactions energy: -426.913 where: short stacking energy: -169.891 Base-Backbone interact. energy: -0.136 local terms energy: -160.962454 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -50.861 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: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -579.241488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.241488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.800464 (E_RNA) where: Base-Base interactions energy: -418.957 where: short stacking energy: -165.071 Base-Backbone interact. energy: -0.006 local terms energy: -160.837511 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -568.525104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.525104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.795435 (E_RNA) where: Base-Base interactions energy: -409.256 where: short stacking energy: -156.112 Base-Backbone interact. energy: -0.001 local terms energy: -159.538852 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -562.737855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.737855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.840350 (E_RNA) where: Base-Base interactions energy: -411.454 where: short stacking energy: -159.932 Base-Backbone interact. energy: -0.000 local terms energy: -151.386536 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -518.383516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.383516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.713061 (E_RNA) where: Base-Base interactions energy: -387.562 where: short stacking energy: -139.992 Base-Backbone interact. energy: -0.434 local terms energy: -130.717939 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -39.157 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: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -543.468846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.468846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.981871 (E_RNA) where: Base-Base interactions energy: -399.104 where: short stacking energy: -156.258 Base-Backbone interact. energy: -0.002 local terms energy: -147.419571 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.543 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -542.461973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.461973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.811264 (E_RNA) where: Base-Base interactions energy: -395.659 where: short stacking energy: -153.653 Base-Backbone interact. energy: -0.001 local terms energy: -147.151650 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -49.658 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: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -471.839205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.839205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.665188 (E_RNA) where: Base-Base interactions energy: -349.346 where: short stacking energy: -132.767 Base-Backbone interact. energy: -0.901 local terms energy: -124.418284 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -36.166 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. 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: -593.254437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.254437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.807427 (E_RNA) where: Base-Base interactions energy: -429.467 where: short stacking energy: -167.959 Base-Backbone interact. energy: -0.029 local terms energy: -164.311254 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -50.584 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: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -580.525491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.525491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.892885 (E_RNA) where: Base-Base interactions energy: -413.640 where: short stacking energy: -156.203 Base-Backbone interact. energy: -0.042 local terms energy: -167.633295 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -592.564683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.564683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.924250 (E_RNA) where: Base-Base interactions energy: -426.760 where: short stacking energy: -163.504 Base-Backbone interact. energy: -0.002 local terms energy: -166.163011 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -578.840904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.840904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.053049 (E_RNA) where: Base-Base interactions energy: -415.192 where: short stacking energy: -160.876 Base-Backbone interact. energy: -0.007 local terms energy: -163.853369 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -49.917 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: 166 Temperature: 1.100000 Total energy: -575.150306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.150306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.436067 (E_RNA) where: Base-Base interactions energy: -411.581 where: short stacking energy: -162.133 Base-Backbone interact. energy: -0.000 local terms energy: -163.854410 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -49.912 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: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -562.023808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.023808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.428564 (E_RNA) where: Base-Base interactions energy: -411.455 where: short stacking energy: -155.926 Base-Backbone interact. energy: -0.579 local terms energy: -150.394514 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -51.508 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: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -544.865570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.865570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.237811 (E_RNA) where: Base-Base interactions energy: -398.599 where: short stacking energy: -148.904 Base-Backbone interact. energy: -0.015 local terms energy: -146.623885 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -522.376232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.376232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.847183 (E_RNA) where: Base-Base interactions energy: -384.521 where: short stacking energy: -141.466 Base-Backbone interact. energy: 1.972 local terms energy: -140.298123 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -38.108 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: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -534.162852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.162852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.630988 (E_RNA) where: Base-Base interactions energy: -393.777 where: short stacking energy: -152.788 Base-Backbone interact. energy: 0.930 local terms energy: -141.783415 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -44.036 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: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -472.976712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.976712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.036452 (E_RNA) where: Base-Base interactions energy: -350.932 where: short stacking energy: -130.222 Base-Backbone interact. energy: -0.168 local terms energy: -123.936479 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -585.847020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.847020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.166016 (E_RNA) where: Base-Base interactions energy: -427.736 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.002 local terms energy: -158.428096 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -587.117150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.117150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.473215 (E_RNA) where: Base-Base interactions energy: -426.707 where: short stacking energy: -162.812 Base-Backbone interact. energy: -0.000 local terms energy: -160.765445 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -48.770 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: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -584.435802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.435802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.650638 (E_RNA) where: Base-Base interactions energy: -423.093 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.001 local terms energy: -161.556247 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -576.953515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.953515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.439653 (E_RNA) where: Base-Base interactions energy: -408.409 where: short stacking energy: -161.892 Base-Backbone interact. energy: -0.167 local terms energy: -168.864172 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -566.109651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.109651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.304635 (E_RNA) where: Base-Base interactions energy: -409.261 where: short stacking energy: -160.449 Base-Backbone interact. energy: -0.281 local terms energy: -156.762662 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -558.448980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.448980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.676504 (E_RNA) where: Base-Base interactions energy: -397.840 where: short stacking energy: -150.439 Base-Backbone interact. energy: -0.244 local terms energy: -160.592353 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -549.607897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.607897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.990461 (E_RNA) where: Base-Base interactions energy: -402.899 where: short stacking energy: -157.788 Base-Backbone interact. energy: -0.030 local terms energy: -147.061202 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -49.523 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: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -540.350881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.350881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.964012 (E_RNA) where: Base-Base interactions energy: -394.840 where: short stacking energy: -146.560 Base-Backbone interact. energy: -0.001 local terms energy: -146.122929 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -47.372 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: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -502.840883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.840883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.554791 (E_RNA) where: Base-Base interactions energy: -382.286 where: short stacking energy: -142.234 Base-Backbone interact. energy: 0.117 local terms energy: -121.385827 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -41.204 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: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -474.849661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.849661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.688234 (E_RNA) where: Base-Base interactions energy: -350.347 where: short stacking energy: -133.940 Base-Backbone interact. energy: 1.940 local terms energy: -130.280961 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -41.478 Dist. restrs. and SS energy: 3.839 (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: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -592.706102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.706102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.909803 (E_RNA) where: Base-Base interactions energy: -427.402 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.001 local terms energy: -165.506665 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -52.067 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -585.474705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.474705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.719905 (E_RNA) where: Base-Base interactions energy: -419.514 where: short stacking energy: -161.595 Base-Backbone interact. energy: -0.004 local terms energy: -166.202394 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -572.307655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.307655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.931691 (E_RNA) where: Base-Base interactions energy: -411.575 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.129 local terms energy: -161.227189 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -49.099 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: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -578.388684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.388684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.486911 (E_RNA) where: Base-Base interactions energy: -417.963 where: short stacking energy: -160.126 Base-Backbone interact. energy: -0.123 local terms energy: -160.400681 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -51.993 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: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -564.400224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.400224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.727169 (E_RNA) where: Base-Base interactions energy: -412.268 where: short stacking energy: -157.627 Base-Backbone interact. energy: -0.001 local terms energy: -152.458513 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -555.950798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.950798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.687046 (E_RNA) where: Base-Base interactions energy: -399.004 where: short stacking energy: -158.695 Base-Backbone interact. energy: -0.043 local terms energy: -157.639634 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -49.737 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: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -561.026443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.026443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.364121 (E_RNA) where: Base-Base interactions energy: -409.227 where: short stacking energy: -162.868 Base-Backbone interact. energy: -0.002 local terms energy: -152.135338 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -49.773 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: 168 Temperature: 1.250000 Total energy: -541.663525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.663525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.220360 (E_RNA) where: Base-Base interactions energy: -389.990 where: short stacking energy: -152.101 Base-Backbone interact. energy: -0.008 local terms energy: -152.222985 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -50.332 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: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -476.772299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.772299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.647334 (E_RNA) where: Base-Base interactions energy: -351.891 where: short stacking energy: -129.011 Base-Backbone interact. energy: 4.530 local terms energy: -133.285860 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -37.274 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: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -490.172714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.172714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.661563 (E_RNA) where: Base-Base interactions energy: -363.937 where: short stacking energy: -135.609 Base-Backbone interact. energy: 7.785 local terms energy: -135.510392 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 1.489 (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: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -596.000259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.000259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.306053 (E_RNA) where: Base-Base interactions energy: -431.201 where: short stacking energy: -172.358 Base-Backbone interact. energy: -0.002 local terms energy: -165.103006 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -51.293 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: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -588.649163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.649163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.914478 (E_RNA) where: Base-Base interactions energy: -423.432 where: short stacking energy: -165.563 Base-Backbone interact. energy: -0.004 local terms energy: -165.478075 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -50.375 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: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -573.135342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.135342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.304069 (E_RNA) where: Base-Base interactions energy: -415.198 where: short stacking energy: -159.514 Base-Backbone interact. energy: -0.122 local terms energy: -157.984015 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -46.858 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: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -573.062516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.062516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.221424 (E_RNA) where: Base-Base interactions energy: -418.929 where: short stacking energy: -162.082 Base-Backbone interact. energy: -0.002 local terms energy: -154.290280 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -578.078234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.078234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.850271 (E_RNA) where: Base-Base interactions energy: -410.197 where: short stacking energy: -163.472 Base-Backbone interact. energy: -0.047 local terms energy: -168.606294 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -48.020 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: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -553.356345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.356345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.670100 (E_RNA) where: Base-Base interactions energy: -416.881 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.000 local terms energy: -136.789097 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -48.508 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: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -545.029867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.029867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.833694 (E_RNA) where: Base-Base interactions energy: -391.711 where: short stacking energy: -154.392 Base-Backbone interact. energy: -0.239 local terms energy: -153.882954 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -50.062 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: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -497.235484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.235484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.103005 (E_RNA) where: Base-Base interactions energy: -372.547 where: short stacking energy: -136.099 Base-Backbone interact. energy: -0.095 local terms energy: -125.460636 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -535.946683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.946683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.223169 (E_RNA) where: Base-Base interactions energy: -391.852 where: short stacking energy: -151.724 Base-Backbone interact. energy: -0.003 local terms energy: -144.367844 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -486.180261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.180261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.967099 (E_RNA) where: Base-Base interactions energy: -347.627 where: short stacking energy: -133.680 Base-Backbone interact. energy: -0.686 local terms energy: -139.653163 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -593.027658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.027658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.374069 (E_RNA) where: Base-Base interactions energy: -423.006 where: short stacking energy: -162.758 Base-Backbone interact. energy: -0.240 local terms energy: -170.128210 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -583.076050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.076050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.194792 (E_RNA) where: Base-Base interactions energy: -426.367 where: short stacking energy: -165.665 Base-Backbone interact. energy: -0.004 local terms energy: -156.823130 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -48.242 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: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -569.801394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.801394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.857620 (E_RNA) where: Base-Base interactions energy: -418.323 where: short stacking energy: -161.497 Base-Backbone interact. energy: -0.001 local terms energy: -151.930643 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -574.937789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.937789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.599435 (E_RNA) where: Base-Base interactions energy: -422.443 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.001 local terms energy: -153.343825 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -568.536111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.536111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.799572 (E_RNA) where: Base-Base interactions energy: -413.252 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.001 local terms energy: -155.546427 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -554.734415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.734415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.904992 (E_RNA) where: Base-Base interactions energy: -411.531 where: short stacking energy: -157.784 Base-Backbone interact. energy: -0.335 local terms energy: -143.039044 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -548.750882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.750882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.072298 (E_RNA) where: Base-Base interactions energy: -401.358 where: short stacking energy: -158.027 Base-Backbone interact. energy: -0.631 local terms energy: -147.083572 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -492.315151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.315151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.310865 (E_RNA) where: Base-Base interactions energy: -351.862 where: short stacking energy: -129.420 Base-Backbone interact. energy: -0.409 local terms energy: -141.039283 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -500.392551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.392551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.979397 (E_RNA) where: Base-Base interactions energy: -381.033 where: short stacking energy: -142.629 Base-Backbone interact. energy: 1.686 local terms energy: -121.632243 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -38.598 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: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -540.439530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.439530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.710841 (E_RNA) where: Base-Base interactions energy: -390.223 where: short stacking energy: -141.714 Base-Backbone interact. energy: -0.006 local terms energy: -150.482175 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -48.644 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: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -591.053923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.053923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.159417 (E_RNA) where: Base-Base interactions energy: -424.048 where: short stacking energy: -162.790 Base-Backbone interact. energy: -0.281 local terms energy: -166.830320 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -588.372646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.372646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.732568 (E_RNA) where: Base-Base interactions energy: -425.326 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.001 local terms energy: -163.405872 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -568.642701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.642701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.115619 (E_RNA) where: Base-Base interactions energy: -408.141 where: short stacking energy: -157.867 Base-Backbone interact. energy: -0.041 local terms energy: -161.272191 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -572.433806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.433806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.590311 (E_RNA) where: Base-Base interactions energy: -407.013 where: short stacking energy: -154.955 Base-Backbone interact. energy: -0.001 local terms energy: -165.576502 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -575.108407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.108407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.487170 (E_RNA) where: Base-Base interactions energy: -422.581 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.003 local terms energy: -152.902943 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -51.165 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: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -555.404444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.404444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.758481 (E_RNA) where: Base-Base interactions energy: -405.488 where: short stacking energy: -154.148 Base-Backbone interact. energy: -0.005 local terms energy: -150.265634 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -49.475 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: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -550.561794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.561794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.080567 (E_RNA) where: Base-Base interactions energy: -416.083 where: short stacking energy: -160.756 Base-Backbone interact. energy: -0.002 local terms energy: -134.995186 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -49.010 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: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -516.378358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.378358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.996029 (E_RNA) where: Base-Base interactions energy: -381.125 where: short stacking energy: -141.928 Base-Backbone interact. energy: -0.737 local terms energy: -135.133933 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -475.319462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.319462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.291046 (E_RNA) where: Base-Base interactions energy: -345.267 where: short stacking energy: -130.249 Base-Backbone interact. energy: -0.068 local terms energy: -133.956193 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -521.508896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.508896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.327790 (E_RNA) where: Base-Base interactions energy: -378.771 where: short stacking energy: -146.721 Base-Backbone interact. energy: -0.076 local terms energy: -143.481211 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -589.569495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.569495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.720979 (E_RNA) where: Base-Base interactions energy: -427.418 where: short stacking energy: -166.203 Base-Backbone interact. energy: -0.000 local terms energy: -162.302369 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -49.562 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: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -580.714890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.714890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.952181 (E_RNA) where: Base-Base interactions energy: -421.426 where: short stacking energy: -163.526 Base-Backbone interact. energy: -0.001 local terms energy: -159.525350 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -582.433229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.433229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.680513 (E_RNA) where: Base-Base interactions energy: -409.330 where: short stacking energy: -159.943 Base-Backbone interact. energy: -0.001 local terms energy: -173.349899 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -50.169 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: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -566.799626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.799626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.355286 (E_RNA) where: Base-Base interactions energy: -418.363 where: short stacking energy: -164.350 Base-Backbone interact. energy: -0.001 local terms energy: -148.991011 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -563.750992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.750992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.876966 (E_RNA) where: Base-Base interactions energy: -412.951 where: short stacking energy: -158.355 Base-Backbone interact. energy: -0.042 local terms energy: -150.884507 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -566.378854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.378854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.835842 (E_RNA) where: Base-Base interactions energy: -415.212 where: short stacking energy: -161.744 Base-Backbone interact. energy: -0.002 local terms energy: -151.621728 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -562.420851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.420851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.682291 (E_RNA) where: Base-Base interactions energy: -415.272 where: short stacking energy: -159.083 Base-Backbone interact. energy: -0.002 local terms energy: -147.408152 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -48.830 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: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -510.677763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.677763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.892522 (E_RNA) where: Base-Base interactions energy: -382.137 where: short stacking energy: -146.468 Base-Backbone interact. energy: 0.087 local terms energy: -129.841611 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -40.609 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -510.718044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.718044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.251564 (E_RNA) where: Base-Base interactions energy: -381.616 where: short stacking energy: -143.002 Base-Backbone interact. energy: -0.001 local terms energy: -130.601558 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -471.616301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.616301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.635117 (E_RNA) where: Base-Base interactions energy: -340.828 where: short stacking energy: -124.658 Base-Backbone interact. energy: 3.130 local terms energy: -136.937341 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -594.975016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.975016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.524874 (E_RNA) where: Base-Base interactions energy: -418.616 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.023 local terms energy: -176.886235 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -584.305366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.305366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.585094 (E_RNA) where: Base-Base interactions energy: -423.471 where: short stacking energy: -168.197 Base-Backbone interact. energy: -0.035 local terms energy: -161.078694 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -52.825 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -578.036784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.036784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.210221 (E_RNA) where: Base-Base interactions energy: -415.938 where: short stacking energy: -159.625 Base-Backbone interact. energy: -0.010 local terms energy: -162.262169 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -51.734 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: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -571.972373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.972373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.720665 (E_RNA) where: Base-Base interactions energy: -410.580 where: short stacking energy: -162.745 Base-Backbone interact. energy: -0.002 local terms energy: -162.138854 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -50.565 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: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -557.609388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.609388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.984560 (E_RNA) where: Base-Base interactions energy: -412.359 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.124 local terms energy: -145.501622 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -559.357559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.357559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.748392 (E_RNA) where: Base-Base interactions energy: -417.627 where: short stacking energy: -157.112 Base-Backbone interact. energy: -0.001 local terms energy: -142.120650 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -551.483234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.483234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.716087 (E_RNA) where: Base-Base interactions energy: -409.477 where: short stacking energy: -158.504 Base-Backbone interact. energy: -0.001 local terms energy: -142.237665 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -524.754390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.754390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.703621 (E_RNA) where: Base-Base interactions energy: -395.496 where: short stacking energy: -153.191 Base-Backbone interact. energy: -0.010 local terms energy: -130.197595 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -48.715 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: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -493.862272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.862272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.464322 (E_RNA) where: Base-Base interactions energy: -366.710 where: short stacking energy: -136.161 Base-Backbone interact. energy: -1.445 local terms energy: -126.309078 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -470.309197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.309197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.981082 (E_RNA) where: Base-Base interactions energy: -351.265 where: short stacking energy: -126.835 Base-Backbone interact. energy: -0.986 local terms energy: -119.729908 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -36.818 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -593.739905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.739905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.117093 (E_RNA) where: Base-Base interactions energy: -433.561 where: short stacking energy: -168.820 Base-Backbone interact. energy: -0.020 local terms energy: -160.536401 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -584.462989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.462989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.526908 (E_RNA) where: Base-Base interactions energy: -432.991 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.000 local terms energy: -151.535336 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -579.170115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.170115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.581764 (E_RNA) where: Base-Base interactions energy: -414.561 where: short stacking energy: -161.133 Base-Backbone interact. energy: -0.362 local terms energy: -164.657846 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -573.433803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.433803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.872013 (E_RNA) where: Base-Base interactions energy: -422.584 where: short stacking energy: -164.395 Base-Backbone interact. energy: -0.043 local terms energy: -151.244731 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -576.352271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.352271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.678037 (E_RNA) where: Base-Base interactions energy: -417.985 where: short stacking energy: -170.073 Base-Backbone interact. energy: -0.001 local terms energy: -158.692144 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -559.367153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.367153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.835426 (E_RNA) where: Base-Base interactions energy: -413.629 where: short stacking energy: -159.543 Base-Backbone interact. energy: -0.045 local terms energy: -146.162069 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -559.623760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.623760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.425138 (E_RNA) where: Base-Base interactions energy: -403.855 where: short stacking energy: -157.064 Base-Backbone interact. energy: -0.584 local terms energy: -155.985938 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -51.110 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: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -541.867575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.867575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.270172 (E_RNA) where: Base-Base interactions energy: -396.439 where: short stacking energy: -154.062 Base-Backbone interact. energy: -0.005 local terms energy: -145.826075 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -474.535617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.535617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.162514 (E_RNA) where: Base-Base interactions energy: -343.301 where: short stacking energy: -123.851 Base-Backbone interact. energy: 1.324 local terms energy: -133.185936 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -450.558320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.558320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.435944 (E_RNA) where: Base-Base interactions energy: -344.337 where: short stacking energy: -131.773 Base-Backbone interact. energy: -0.464 local terms energy: -110.634754 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -588.929498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.929498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.212029 (E_RNA) where: Base-Base interactions energy: -421.490 where: short stacking energy: -169.023 Base-Backbone interact. energy: -0.002 local terms energy: -167.720736 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -51.823 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: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -585.778718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.778718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.093461 (E_RNA) where: Base-Base interactions energy: -427.104 where: short stacking energy: -164.327 Base-Backbone interact. energy: -0.001 local terms energy: -158.988616 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -577.405947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.405947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.579655 (E_RNA) where: Base-Base interactions energy: -419.234 where: short stacking energy: -163.649 Base-Backbone interact. energy: -0.749 local terms energy: -157.596187 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -48.692 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: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -571.905817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.905817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.144485 (E_RNA) where: Base-Base interactions energy: -418.463 where: short stacking energy: -159.255 Base-Backbone interact. energy: -0.021 local terms energy: -153.660407 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -574.048075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.048075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.693305 (E_RNA) where: Base-Base interactions energy: -410.427 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.289 local terms energy: -163.977476 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -52.814 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: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -562.029952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.029952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.439903 (E_RNA) where: Base-Base interactions energy: -409.719 where: short stacking energy: -159.784 Base-Backbone interact. energy: -0.001 local terms energy: -152.720022 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -557.600029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.600029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.166168 (E_RNA) where: Base-Base interactions energy: -404.098 where: short stacking energy: -152.874 Base-Backbone interact. energy: -0.136 local terms energy: -153.932672 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -537.765672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.765672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.150208 (E_RNA) where: Base-Base interactions energy: -398.835 where: short stacking energy: -151.566 Base-Backbone interact. energy: -0.002 local terms energy: -139.312754 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -474.526363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.526363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.468297 (E_RNA) where: Base-Base interactions energy: -354.198 where: short stacking energy: -128.834 Base-Backbone interact. energy: 1.151 local terms energy: -122.421146 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -40.594 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: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -456.350393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.350393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.277649 (E_RNA) where: Base-Base interactions energy: -339.349 where: short stacking energy: -127.728 Base-Backbone interact. energy: -0.003 local terms energy: -118.925894 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -589.084627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.084627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.386297 (E_RNA) where: Base-Base interactions energy: -428.789 where: short stacking energy: -165.947 Base-Backbone interact. energy: -0.047 local terms energy: -160.550256 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -582.904610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.904610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.607060 (E_RNA) where: Base-Base interactions energy: -420.752 where: short stacking energy: -165.947 Base-Backbone interact. energy: -0.001 local terms energy: -163.205904 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -580.534937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.534937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.561564 (E_RNA) where: Base-Base interactions energy: -417.684 where: short stacking energy: -156.686 Base-Backbone interact. energy: -0.001 local terms energy: -162.877138 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -572.366640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.366640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.643221 (E_RNA) where: Base-Base interactions energy: -414.706 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.006 local terms energy: -157.931974 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -49.273 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: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -564.082745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.082745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.845814 (E_RNA) where: Base-Base interactions energy: -405.806 where: short stacking energy: -161.141 Base-Backbone interact. energy: -0.001 local terms energy: -159.038669 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -556.829172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.829172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.040909 (E_RNA) where: Base-Base interactions energy: -412.364 where: short stacking energy: -153.539 Base-Backbone interact. energy: -0.001 local terms energy: -144.676061 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -51.484 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: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -558.444108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.444108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.076980 (E_RNA) where: Base-Base interactions energy: -412.155 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.006 local terms energy: -146.916216 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -543.578173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.578173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.811299 (E_RNA) where: Base-Base interactions energy: -398.917 where: short stacking energy: -156.792 Base-Backbone interact. energy: -0.180 local terms energy: -144.713470 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -49.533 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: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -517.401572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.401572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.169253 (E_RNA) where: Base-Base interactions energy: -386.294 where: short stacking energy: -145.624 Base-Backbone interact. energy: 0.807 local terms energy: -132.682365 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -457.741207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.741207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.864185 (E_RNA) where: Base-Base interactions energy: -332.545 where: short stacking energy: -119.447 Base-Backbone interact. energy: -0.024 local terms energy: -127.295529 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -36.925 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: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -594.356714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.356714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.706548 (E_RNA) where: Base-Base interactions energy: -426.020 where: short stacking energy: -166.398 Base-Backbone interact. energy: -0.001 local terms energy: -168.811651 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -587.874463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.874463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.049617 (E_RNA) where: Base-Base interactions energy: -425.059 where: short stacking energy: -167.688 Base-Backbone interact. energy: -0.282 local terms energy: -162.807068 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -564.096626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.096626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.670834 (E_RNA) where: Base-Base interactions energy: -418.214 where: short stacking energy: -161.712 Base-Backbone interact. energy: -0.006 local terms energy: -146.451424 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -571.628751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.628751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.055284 (E_RNA) where: Base-Base interactions energy: -410.537 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.005 local terms energy: -161.512860 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -48.370 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: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -562.247217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.247217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.558819 (E_RNA) where: Base-Base interactions energy: -412.067 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.004 local terms energy: -150.487633 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -558.251075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.251075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.547100 (E_RNA) where: Base-Base interactions energy: -417.314 where: short stacking energy: -161.059 Base-Backbone interact. energy: -0.242 local terms energy: -140.991889 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -551.722142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.722142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.935476 (E_RNA) where: Base-Base interactions energy: -399.496 where: short stacking energy: -154.254 Base-Backbone interact. energy: 0.552 local terms energy: -152.991954 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -515.324522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.324522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.554539 (E_RNA) where: Base-Base interactions energy: -394.750 where: short stacking energy: -149.169 Base-Backbone interact. energy: 1.194 local terms energy: -121.998714 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -541.457238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.457238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.001216 (E_RNA) where: Base-Base interactions energy: -406.582 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.017 local terms energy: -135.402025 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -46.548 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: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -464.403656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.403656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.758481 (E_RNA) where: Base-Base interactions energy: -346.881 where: short stacking energy: -134.349 Base-Backbone interact. energy: -0.036 local terms energy: -119.841067 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -39.254 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: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -585.335776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.335776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.822103 (E_RNA) where: Base-Base interactions energy: -424.499 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.001 local terms energy: -161.322401 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -585.393178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.393178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.532611 (E_RNA) where: Base-Base interactions energy: -426.276 where: short stacking energy: -161.847 Base-Backbone interact. energy: -0.001 local terms energy: -159.255808 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -48.875 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: 178 Temperature: 1.000000 Total energy: -579.376445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.376445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.699303 (E_RNA) where: Base-Base interactions energy: -411.682 where: short stacking energy: -162.341 Base-Backbone interact. energy: -0.001 local terms energy: -168.016431 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -52.584 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: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -579.015605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.015605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.794542 (E_RNA) where: Base-Base interactions energy: -416.445 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.012 local terms energy: -163.337823 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -48.707 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: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -565.678898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.678898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.040720 (E_RNA) where: Base-Base interactions energy: -410.454 where: short stacking energy: -152.357 Base-Backbone interact. energy: -0.002 local terms energy: -155.584204 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -559.716481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.716481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.927122 (E_RNA) where: Base-Base interactions energy: -398.355 where: short stacking energy: -153.043 Base-Backbone interact. energy: -0.001 local terms energy: -161.570729 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -49.366 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: 178 Temperature: 1.200000 Total energy: -551.158880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.158880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.361605 (E_RNA) where: Base-Base interactions energy: -399.018 where: short stacking energy: -149.569 Base-Backbone interact. energy: -0.002 local terms energy: -152.341965 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -491.704862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.704862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.646413 (E_RNA) where: Base-Base interactions energy: -371.677 where: short stacking energy: -138.661 Base-Backbone interact. energy: 0.403 local terms energy: -121.372797 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -527.827492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.827492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.343051 (E_RNA) where: Base-Base interactions energy: -386.030 where: short stacking energy: -144.629 Base-Backbone interact. energy: -0.004 local terms energy: -142.717752 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -423.407592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.407592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.530096 (E_RNA) where: Base-Base interactions energy: -322.009 where: short stacking energy: -120.851 Base-Backbone interact. energy: -0.312 local terms energy: -112.626919 where: bonds (distance) C4'-P energy: -6.218 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -31.162 Dist. restrs. and SS energy: 11.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -589.208844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.208844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.978745 (E_RNA) where: Base-Base interactions energy: -420.726 where: short stacking energy: -164.868 Base-Backbone interact. energy: -0.300 local terms energy: -168.952757 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -588.508133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.508133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.720523 (E_RNA) where: Base-Base interactions energy: -418.513 where: short stacking energy: -165.423 Base-Backbone interact. energy: -0.009 local terms energy: -170.198321 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -52.164 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -586.124705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.124705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.324240 (E_RNA) where: Base-Base interactions energy: -427.385 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.001 local terms energy: -158.938267 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -567.715451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.715451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.970943 (E_RNA) where: Base-Base interactions energy: -415.718 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.000 local terms energy: -152.252526 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -578.861180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.861180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.096382 (E_RNA) where: Base-Base interactions energy: -420.432 where: short stacking energy: -159.589 Base-Backbone interact. energy: -0.001 local terms energy: -158.663258 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -49.538 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: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -554.476713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.476713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.794997 (E_RNA) where: Base-Base interactions energy: -402.323 where: short stacking energy: -150.395 Base-Backbone interact. energy: -0.007 local terms energy: -152.465316 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -553.079739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.079739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.543101 (E_RNA) where: Base-Base interactions energy: -406.043 where: short stacking energy: -155.084 Base-Backbone interact. energy: -0.043 local terms energy: -147.457389 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -550.475441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.475441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.624628 (E_RNA) where: Base-Base interactions energy: -401.412 where: short stacking energy: -148.591 Base-Backbone interact. energy: -0.001 local terms energy: -149.284371 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -496.737556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.737556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.002907 (E_RNA) where: Base-Base interactions energy: -363.731 where: short stacking energy: -140.702 Base-Backbone interact. energy: 1.919 local terms energy: -136.191227 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -423.350394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.350394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.582153 (E_RNA) where: Base-Base interactions energy: -311.764 where: short stacking energy: -111.979 Base-Backbone interact. energy: -0.108 local terms energy: -119.507737 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -35.002 Dist. restrs. and SS energy: 7.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -599.495461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.495461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.695574 (E_RNA) where: Base-Base interactions energy: -428.556 where: short stacking energy: -170.673 Base-Backbone interact. energy: -0.010 local terms energy: -171.129610 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -49.276 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: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -579.525420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.525420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.810718 (E_RNA) where: Base-Base interactions energy: -423.905 where: short stacking energy: -166.585 Base-Backbone interact. energy: -0.002 local terms energy: -155.904105 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -575.754628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.754628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.333499 (E_RNA) where: Base-Base interactions energy: -420.403 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.211 local terms energy: -155.719566 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -575.783697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.783697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.177684 (E_RNA) where: Base-Base interactions energy: -426.087 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.001 local terms energy: -150.089446 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -561.856508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.856508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.204367 (E_RNA) where: Base-Base interactions energy: -408.696 where: short stacking energy: -157.141 Base-Backbone interact. energy: -0.002 local terms energy: -153.505880 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -568.193345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.193345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.624676 (E_RNA) where: Base-Base interactions energy: -413.876 where: short stacking energy: -157.441 Base-Backbone interact. energy: -0.000 local terms energy: -154.748220 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -559.793898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.793898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.024157 (E_RNA) where: Base-Base interactions energy: -411.671 where: short stacking energy: -155.074 Base-Backbone interact. energy: -0.003 local terms energy: -149.014000 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -551.996757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.996757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.087847 (E_RNA) where: Base-Base interactions energy: -404.534 where: short stacking energy: -156.327 Base-Backbone interact. energy: -0.001 local terms energy: -147.553515 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -49.865 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: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -501.383911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.383911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.465537 (E_RNA) where: Base-Base interactions energy: -378.334 where: short stacking energy: -142.938 Base-Backbone interact. energy: 1.236 local terms energy: -125.367454 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -37.835 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: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -454.560583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.560583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.740774 (E_RNA) where: Base-Base interactions energy: -324.061 where: short stacking energy: -122.780 Base-Backbone interact. energy: -0.422 local terms energy: -136.889364 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.631 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -589.826449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.826449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.511725 (E_RNA) where: Base-Base interactions energy: -430.217 where: short stacking energy: -167.320 Base-Backbone interact. energy: -0.000 local terms energy: -160.294139 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -49.681 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: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -582.021099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.021099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.295879 (E_RNA) where: Base-Base interactions energy: -425.375 where: short stacking energy: -165.235 Base-Backbone interact. energy: -0.001 local terms energy: -156.919498 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -567.889136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.889136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.330086 (E_RNA) where: Base-Base interactions energy: -408.241 where: short stacking energy: -154.762 Base-Backbone interact. energy: -0.017 local terms energy: -160.072212 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -577.899322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.899322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.010131 (E_RNA) where: Base-Base interactions energy: -423.069 where: short stacking energy: -164.705 Base-Backbone interact. energy: -0.001 local terms energy: -154.940053 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -565.747145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.747145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.252082 (E_RNA) where: Base-Base interactions energy: -408.455 where: short stacking energy: -158.011 Base-Backbone interact. energy: -0.002 local terms energy: -157.794544 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -47.863 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: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -560.334302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.334302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.904437 (E_RNA) where: Base-Base interactions energy: -414.787 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.019 local terms energy: -146.976654 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -557.520484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.520484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.669545 (E_RNA) where: Base-Base interactions energy: -419.619 where: short stacking energy: -159.986 Base-Backbone interact. energy: -0.001 local terms energy: -138.050198 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -47.075 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: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -545.493216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.493216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.719582 (E_RNA) where: Base-Base interactions energy: -409.860 where: short stacking energy: -157.442 Base-Backbone interact. energy: -0.135 local terms energy: -135.724773 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -50.584 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: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -486.750362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.750362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.114033 (E_RNA) where: Base-Base interactions energy: -353.029 where: short stacking energy: -132.298 Base-Backbone interact. energy: -0.357 local terms energy: -136.728489 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -453.019132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.019132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.460429 (E_RNA) where: Base-Base interactions energy: -332.440 where: short stacking energy: -120.756 Base-Backbone interact. energy: -0.433 local terms energy: -129.303456 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.716 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -583.013413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.013413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.091646 (E_RNA) where: Base-Base interactions energy: -429.977 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.012 local terms energy: -153.102822 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -50.391 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: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -582.489253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.489253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.627871 (E_RNA) where: Base-Base interactions energy: -422.637 where: short stacking energy: -161.682 Base-Backbone interact. energy: 1.646 local terms energy: -161.636393 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -47.381 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: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -576.558261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.558261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.904947 (E_RNA) where: Base-Base interactions energy: -420.229 where: short stacking energy: -161.563 Base-Backbone interact. energy: -0.000 local terms energy: -156.675358 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -48.224 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: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -563.232516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.232516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.453991 (E_RNA) where: Base-Base interactions energy: -422.227 where: short stacking energy: -164.740 Base-Backbone interact. energy: -0.005 local terms energy: -141.221551 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -571.556472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.556472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.957851 (E_RNA) where: Base-Base interactions energy: -422.183 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.001 local terms energy: -149.774062 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -567.424605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.424605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.666745 (E_RNA) where: Base-Base interactions energy: -410.312 where: short stacking energy: -158.708 Base-Backbone interact. energy: -0.124 local terms energy: -157.230844 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -548.421753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.421753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.763231 (E_RNA) where: Base-Base interactions energy: -414.443 where: short stacking energy: -164.498 Base-Backbone interact. energy: -0.004 local terms energy: -134.316894 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -48.006 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: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -540.552049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.552049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.891955 (E_RNA) where: Base-Base interactions energy: -400.148 where: short stacking energy: -156.508 Base-Backbone interact. energy: -0.011 local terms energy: -140.732245 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -48.009 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: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -476.157165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.157165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.889229 (E_RNA) where: Base-Base interactions energy: -351.304 where: short stacking energy: -134.443 Base-Backbone interact. energy: -0.514 local terms energy: -128.070917 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -43.260 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -488.875237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.875237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.608818 (E_RNA) where: Base-Base interactions energy: -359.744 where: short stacking energy: -132.600 Base-Backbone interact. energy: 0.626 local terms energy: -130.490613 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -584.096093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.096093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.590446 (E_RNA) where: Base-Base interactions energy: -428.776 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.003 local terms energy: -155.811943 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -49.636 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: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -581.549184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.549184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.797111 (E_RNA) where: Base-Base interactions energy: -420.518 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.003 local terms energy: -161.275726 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -587.509272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.509272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.708149 (E_RNA) where: Base-Base interactions energy: -417.755 where: short stacking energy: -160.895 Base-Backbone interact. energy: -0.001 local terms energy: -169.951850 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -571.720819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.720819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.230325 (E_RNA) where: Base-Base interactions energy: -424.277 where: short stacking energy: -166.421 Base-Backbone interact. energy: -0.001 local terms energy: -147.952772 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -47.574 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: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -557.002006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.002006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.289977 (E_RNA) where: Base-Base interactions energy: -414.837 where: short stacking energy: -162.275 Base-Backbone interact. energy: -0.144 local terms energy: -142.308779 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -558.739755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.739755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.151269 (E_RNA) where: Base-Base interactions energy: -411.127 where: short stacking energy: -161.924 Base-Backbone interact. energy: -0.001 local terms energy: -148.022817 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -556.935299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.935299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.268763 (E_RNA) where: Base-Base interactions energy: -411.630 where: short stacking energy: -157.316 Base-Backbone interact. energy: -0.242 local terms energy: -145.396826 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -47.444 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: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -518.493564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.493564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.753272 (E_RNA) where: Base-Base interactions energy: -380.601 where: short stacking energy: -140.118 Base-Backbone interact. energy: -0.092 local terms energy: -144.860825 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -45.233 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.801 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -517.549661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.549661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.958586 (E_RNA) where: Base-Base interactions energy: -395.139 where: short stacking energy: -153.209 Base-Backbone interact. energy: 2.239 local terms energy: -125.058860 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -495.966205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.966205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.979520 (E_RNA) where: Base-Base interactions energy: -370.614 where: short stacking energy: -134.643 Base-Backbone interact. energy: -1.196 local terms energy: -125.169548 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -582.192286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.192286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.252548 (E_RNA) where: Base-Base interactions energy: -425.887 where: short stacking energy: -161.847 Base-Backbone interact. energy: -0.003 local terms energy: -156.362085 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -592.104092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.104092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.344458 (E_RNA) where: Base-Base interactions energy: -427.566 where: short stacking energy: -169.028 Base-Backbone interact. energy: -0.042 local terms energy: -165.445816 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -568.960096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.960096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.099118 (E_RNA) where: Base-Base interactions energy: -409.727 where: short stacking energy: -160.007 Base-Backbone interact. energy: -0.001 local terms energy: -159.370677 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -576.159876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.159876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.370975 (E_RNA) where: Base-Base interactions energy: -411.626 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.591 local terms energy: -164.154180 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -51.704 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: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -562.975313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.975313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.416113 (E_RNA) where: Base-Base interactions energy: -404.829 where: short stacking energy: -159.384 Base-Backbone interact. energy: -0.041 local terms energy: -158.545592 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -550.677270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.677270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.082846 (E_RNA) where: Base-Base interactions energy: -412.614 where: short stacking energy: -155.532 Base-Backbone interact. energy: -0.005 local terms energy: -138.463507 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -555.959113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.959113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.237630 (E_RNA) where: Base-Base interactions energy: -404.311 where: short stacking energy: -157.026 Base-Backbone interact. energy: -0.001 local terms energy: -151.925656 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -50.117 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: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -513.675102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.675102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.204333 (E_RNA) where: Base-Base interactions energy: -382.312 where: short stacking energy: -144.591 Base-Backbone interact. energy: -0.017 local terms energy: -132.703463 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -492.346720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.346720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.989926 (E_RNA) where: Base-Base interactions energy: -366.556 where: short stacking energy: -138.754 Base-Backbone interact. energy: -1.523 local terms energy: -124.910525 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -538.519865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.519865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.219795 (E_RNA) where: Base-Base interactions energy: -394.229 where: short stacking energy: -152.495 Base-Backbone interact. energy: -0.173 local terms energy: -144.817358 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -586.147886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.147886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.395750 (E_RNA) where: Base-Base interactions energy: -419.918 where: short stacking energy: -165.926 Base-Backbone interact. energy: -0.076 local terms energy: -166.402505 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -578.626869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.626869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.924214 (E_RNA) where: Base-Base interactions energy: -420.187 where: short stacking energy: -160.921 Base-Backbone interact. energy: -0.003 local terms energy: -158.735103 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -583.490257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.490257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.692911 (E_RNA) where: Base-Base interactions energy: -419.478 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.002 local terms energy: -164.212873 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -50.635 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: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -565.319657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.319657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.033649 (E_RNA) where: Base-Base interactions energy: -414.884 where: short stacking energy: -157.832 Base-Backbone interact. energy: -0.043 local terms energy: -151.106449 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -561.481950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.481950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.525076 (E_RNA) where: Base-Base interactions energy: -421.172 where: short stacking energy: -159.996 Base-Backbone interact. energy: -0.002 local terms energy: -140.351794 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -49.740 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: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -569.136890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.136890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.914818 (E_RNA) where: Base-Base interactions energy: -407.664 where: short stacking energy: -160.288 Base-Backbone interact. energy: -0.126 local terms energy: -162.125221 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -51.487 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: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -547.528914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.528914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.899994 (E_RNA) where: Base-Base interactions energy: -402.406 where: short stacking energy: -157.221 Base-Backbone interact. energy: -0.002 local terms energy: -145.491619 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -46.940 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: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -548.141087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.141087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.342490 (E_RNA) where: Base-Base interactions energy: -407.657 where: short stacking energy: -160.493 Base-Backbone interact. energy: -0.000 local terms energy: -141.255193 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -475.433585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.433585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.962372 (E_RNA) where: Base-Base interactions energy: -359.451 where: short stacking energy: -128.038 Base-Backbone interact. energy: 1.299 local terms energy: -118.809789 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -537.752321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.752321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.319921 (E_RNA) where: Base-Base interactions energy: -402.800 where: short stacking energy: -156.699 Base-Backbone interact. energy: 1.069 local terms energy: -136.588938 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -48.197 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: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -589.592843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.592843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.237767 (E_RNA) where: Base-Base interactions energy: -424.810 where: short stacking energy: -160.204 Base-Backbone interact. energy: -0.211 local terms energy: -165.216185 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -50.379 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: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -582.559018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.559018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.985625 (E_RNA) where: Base-Base interactions energy: -417.005 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.004 local terms energy: -165.976111 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -572.423269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.423269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.577984 (E_RNA) where: Base-Base interactions energy: -416.877 where: short stacking energy: -164.503 Base-Backbone interact. energy: -0.010 local terms energy: -155.690579 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -573.494600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.494600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.159084 (E_RNA) where: Base-Base interactions energy: -416.814 where: short stacking energy: -161.042 Base-Backbone interact. energy: -0.001 local terms energy: -157.343771 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -571.172713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.172713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.594884 (E_RNA) where: Base-Base interactions energy: -411.305 where: short stacking energy: -160.289 Base-Backbone interact. energy: -0.019 local terms energy: -160.271029 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -51.981 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: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -558.703577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.703577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.766821 (E_RNA) where: Base-Base interactions energy: -408.847 where: short stacking energy: -148.635 Base-Backbone interact. energy: -0.010 local terms energy: -149.910146 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -46.873 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: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -548.756902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.756902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.620760 (E_RNA) where: Base-Base interactions energy: -397.914 where: short stacking energy: -155.000 Base-Backbone interact. energy: -0.043 local terms energy: -151.663943 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -46.808 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: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -532.896260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.896260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.367573 (E_RNA) where: Base-Base interactions energy: -403.323 where: short stacking energy: -157.427 Base-Backbone interact. energy: 0.157 local terms energy: -130.201805 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -543.191038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.191038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.729156 (E_RNA) where: Base-Base interactions energy: -396.476 where: short stacking energy: -151.059 Base-Backbone interact. energy: -0.157 local terms energy: -147.095934 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -48.923 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: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -466.526651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.526651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.128288 (E_RNA) where: Base-Base interactions energy: -354.500 where: short stacking energy: -120.892 Base-Backbone interact. energy: 0.134 local terms energy: -112.762473 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -34.376 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: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -591.143174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.143174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.163689 (E_RNA) where: Base-Base interactions energy: -422.627 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.005 local terms energy: -170.288771 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.757 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -581.338821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.338821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.705214 (E_RNA) where: Base-Base interactions energy: -423.261 where: short stacking energy: -163.882 Base-Backbone interact. energy: -0.003 local terms energy: -158.441270 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -578.078226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.078226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.207421 (E_RNA) where: Base-Base interactions energy: -423.886 where: short stacking energy: -164.002 Base-Backbone interact. energy: -0.274 local terms energy: -154.047700 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -51.225 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: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -588.030430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.030430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.614853 (E_RNA) where: Base-Base interactions energy: -420.819 where: short stacking energy: -168.454 Base-Backbone interact. energy: -0.325 local terms energy: -167.470401 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -566.147316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.147316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.062295 (E_RNA) where: Base-Base interactions energy: -409.309 where: short stacking energy: -160.876 Base-Backbone interact. energy: -0.007 local terms energy: -157.746252 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -560.008071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.008071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.658469 (E_RNA) where: Base-Base interactions energy: -418.372 where: short stacking energy: -165.922 Base-Backbone interact. energy: -0.000 local terms energy: -142.285555 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -50.179 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: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -548.640749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.640749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.926189 (E_RNA) where: Base-Base interactions energy: -402.750 where: short stacking energy: -153.332 Base-Backbone interact. energy: -0.001 local terms energy: -146.175253 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -548.870360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.870360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.029281 (E_RNA) where: Base-Base interactions energy: -403.983 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.572 local terms energy: -144.474000 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -540.989583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.989583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.588188 (E_RNA) where: Base-Base interactions energy: -407.861 where: short stacking energy: -159.352 Base-Backbone interact. energy: -0.008 local terms energy: -133.718464 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -45.373 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: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -477.058839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.058839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.853594 (E_RNA) where: Base-Base interactions energy: -354.935 where: short stacking energy: -131.715 Base-Backbone interact. energy: 1.907 local terms energy: -124.825386 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -591.297731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.297731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.450815 (E_RNA) where: Base-Base interactions energy: -431.826 where: short stacking energy: -168.733 Base-Backbone interact. energy: -0.005 local terms energy: -160.455601 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -587.338040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.338040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.563818 (E_RNA) where: Base-Base interactions energy: -427.433 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.046 local terms energy: -160.085410 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -579.653874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.653874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.815787 (E_RNA) where: Base-Base interactions energy: -418.325 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.001 local terms energy: -161.489275 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -570.738283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.738283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.029071 (E_RNA) where: Base-Base interactions energy: -416.228 where: short stacking energy: -164.208 Base-Backbone interact. energy: -0.004 local terms energy: -154.797361 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -49.147 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: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -571.940551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.940551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.012184 (E_RNA) where: Base-Base interactions energy: -421.772 where: short stacking energy: -166.955 Base-Backbone interact. energy: -0.002 local terms energy: -150.238173 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -568.760778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.760778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.959525 (E_RNA) where: Base-Base interactions energy: -409.441 where: short stacking energy: -159.432 Base-Backbone interact. energy: -0.577 local terms energy: -158.942229 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -50.521 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: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -552.935249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.935249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.052057 (E_RNA) where: Base-Base interactions energy: -417.558 where: short stacking energy: -160.434 Base-Backbone interact. energy: -0.001 local terms energy: -135.492734 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -46.436 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: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -557.766610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.766610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.477436 (E_RNA) where: Base-Base interactions energy: -403.585 where: short stacking energy: -157.406 Base-Backbone interact. energy: -0.018 local terms energy: -155.864173 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -498.887845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.887845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.919061 (E_RNA) where: Base-Base interactions energy: -383.381 where: short stacking energy: -145.944 Base-Backbone interact. energy: 1.256 local terms energy: -117.793896 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -40.469 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: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -531.508437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.508437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.765484 (E_RNA) where: Base-Base interactions energy: -382.351 where: short stacking energy: -150.909 Base-Backbone interact. energy: -0.059 local terms energy: -149.355173 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -47.025 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: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -584.676304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.676304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.826582 (E_RNA) where: Base-Base interactions energy: -425.579 where: short stacking energy: -162.698 Base-Backbone interact. energy: -0.011 local terms energy: -159.236607 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -49.707 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: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -588.620514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.620514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.765646 (E_RNA) where: Base-Base interactions energy: -421.027 where: short stacking energy: -163.267 Base-Backbone interact. energy: -0.000 local terms energy: -167.738105 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -50.147 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: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -584.249885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.249885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.505577 (E_RNA) where: Base-Base interactions energy: -423.249 where: short stacking energy: -168.842 Base-Backbone interact. energy: -0.002 local terms energy: -161.254794 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -576.093122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.093122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.268459 (E_RNA) where: Base-Base interactions energy: -423.352 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.004 local terms energy: -152.912404 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -575.558789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.558789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.789554 (E_RNA) where: Base-Base interactions energy: -412.750 where: short stacking energy: -165.023 Base-Backbone interact. energy: -0.158 local terms energy: -162.882402 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -559.606107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.606107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.059574 (E_RNA) where: Base-Base interactions energy: -417.141 where: short stacking energy: -161.338 Base-Backbone interact. energy: -0.001 local terms energy: -142.917332 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -49.842 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: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -561.662436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.662436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.247462 (E_RNA) where: Base-Base interactions energy: -407.530 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.060 local terms energy: -154.657282 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -496.988420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.988420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.477334 (E_RNA) where: Base-Base interactions energy: -368.764 where: short stacking energy: -139.799 Base-Backbone interact. energy: 1.233 local terms energy: -130.945999 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -532.032101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.032101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.206158 (E_RNA) where: Base-Base interactions energy: -386.953 where: short stacking energy: -142.062 Base-Backbone interact. energy: -0.000 local terms energy: -145.688286 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -517.768351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.768351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.311735 (E_RNA) where: Base-Base interactions energy: -388.168 where: short stacking energy: -148.819 Base-Backbone interact. energy: -0.008 local terms energy: -130.135700 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -48.752 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: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -591.775397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.775397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.846614 (E_RNA) where: Base-Base interactions energy: -428.435 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.000 local terms energy: -163.411511 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -52.333 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: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -585.670183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.670183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.725356 (E_RNA) where: Base-Base interactions energy: -424.671 where: short stacking energy: -160.303 Base-Backbone interact. energy: -0.005 local terms energy: -164.157844 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -578.108257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.108257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.440951 (E_RNA) where: Base-Base interactions energy: -418.965 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.000 local terms energy: -159.475399 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -574.428957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.428957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.681312 (E_RNA) where: Base-Base interactions energy: -413.895 where: short stacking energy: -157.271 Base-Backbone interact. energy: -0.292 local terms energy: -160.493595 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -47.787 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: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -568.473233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.473233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.558351 (E_RNA) where: Base-Base interactions energy: -412.826 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.003 local terms energy: -155.729498 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -556.586583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.586583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.967678 (E_RNA) where: Base-Base interactions energy: -412.941 where: short stacking energy: -161.809 Base-Backbone interact. energy: -0.001 local terms energy: -144.025828 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -560.624651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.624651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.980787 (E_RNA) where: Base-Base interactions energy: -406.034 where: short stacking energy: -151.806 Base-Backbone interact. energy: -0.022 local terms energy: -154.924049 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -499.045562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.045562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.015879 (E_RNA) where: Base-Base interactions energy: -366.176 where: short stacking energy: -138.898 Base-Backbone interact. energy: -0.528 local terms energy: -133.311951 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -38.346 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: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -530.597587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.597587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.217789 (E_RNA) where: Base-Base interactions energy: -389.629 where: short stacking energy: -145.179 Base-Backbone interact. energy: -0.011 local terms energy: -141.577360 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -538.665082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.665082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.869392 (E_RNA) where: Base-Base interactions energy: -392.514 where: short stacking energy: -153.722 Base-Backbone interact. energy: -0.003 local terms energy: -147.352186 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -599.113546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.113546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.411641 (E_RNA) where: Base-Base interactions energy: -430.922 where: short stacking energy: -166.951 Base-Backbone interact. energy: -0.002 local terms energy: -168.488309 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -587.870676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.870676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.117302 (E_RNA) where: Base-Base interactions energy: -420.413 where: short stacking energy: -163.230 Base-Backbone interact. energy: -0.001 local terms energy: -167.703766 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -51.636 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: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -568.645229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.645229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.701759 (E_RNA) where: Base-Base interactions energy: -415.986 where: short stacking energy: -162.833 Base-Backbone interact. energy: -0.032 local terms energy: -153.021521 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -573.004593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.004593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.479477 (E_RNA) where: Base-Base interactions energy: -418.452 where: short stacking energy: -165.387 Base-Backbone interact. energy: -0.280 local terms energy: -154.747695 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -562.401673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.401673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.621037 (E_RNA) where: Base-Base interactions energy: -410.084 where: short stacking energy: -153.936 Base-Backbone interact. energy: -0.001 local terms energy: -152.535334 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -564.715995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.715995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.960750 (E_RNA) where: Base-Base interactions energy: -408.094 where: short stacking energy: -157.230 Base-Backbone interact. energy: -0.003 local terms energy: -157.164487 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -539.874680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.874680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.501615 (E_RNA) where: Base-Base interactions energy: -392.095 where: short stacking energy: -149.526 Base-Backbone interact. energy: -0.004 local terms energy: -148.402637 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -47.942 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: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -532.459672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.459672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.693431 (E_RNA) where: Base-Base interactions energy: -389.404 where: short stacking energy: -148.487 Base-Backbone interact. energy: -0.001 local terms energy: -143.288855 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -46.412 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: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -493.789259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.789259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.645786 (E_RNA) where: Base-Base interactions energy: -364.793 where: short stacking energy: -133.893 Base-Backbone interact. energy: -0.845 local terms energy: -129.007493 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -38.420 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: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -523.830559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.830559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.017748 (E_RNA) where: Base-Base interactions energy: -391.162 where: short stacking energy: -145.655 Base-Backbone interact. energy: -0.012 local terms energy: -132.844231 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -49.128 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: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -591.457078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.457078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.736372 (E_RNA) where: Base-Base interactions energy: -428.006 where: short stacking energy: -167.476 Base-Backbone interact. energy: -0.000 local terms energy: -163.730155 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -51.891 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -583.473627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.473627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.559618 (E_RNA) where: Base-Base interactions energy: -428.588 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.240 local terms energy: -154.732155 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -49.468 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: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -581.574311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.574311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.871683 (E_RNA) where: Base-Base interactions energy: -420.877 where: short stacking energy: -163.516 Base-Backbone interact. energy: -0.124 local terms energy: -160.870903 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -48.647 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: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -575.744323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.744323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.095204 (E_RNA) where: Base-Base interactions energy: -426.404 where: short stacking energy: -168.307 Base-Backbone interact. energy: -0.248 local terms energy: -149.443079 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -564.135030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.135030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.709936 (E_RNA) where: Base-Base interactions energy: -400.902 where: short stacking energy: -157.711 Base-Backbone interact. energy: -0.043 local terms energy: -163.764923 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -557.179782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.179782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.467296 (E_RNA) where: Base-Base interactions energy: -407.755 where: short stacking energy: -161.311 Base-Backbone interact. energy: 0.511 local terms energy: -150.223533 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -549.052011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.052011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.439929 (E_RNA) where: Base-Base interactions energy: -399.642 where: short stacking energy: -156.815 Base-Backbone interact. energy: -0.009 local terms energy: -149.789405 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -50.131 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: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -524.477720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.477720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.180003 (E_RNA) where: Base-Base interactions energy: -386.072 where: short stacking energy: -153.338 Base-Backbone interact. energy: -0.002 local terms energy: -139.105890 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -49.518 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: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -522.183352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.183352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.350332 (E_RNA) where: Base-Base interactions energy: -387.171 where: short stacking energy: -141.918 Base-Backbone interact. energy: -0.001 local terms energy: -135.178530 where: bonds (distance) C4'-P energy: -12.369 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -481.111573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.111573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.970939 (E_RNA) where: Base-Base interactions energy: -355.339 where: short stacking energy: -134.726 Base-Backbone interact. energy: 0.170 local terms energy: -126.801610 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -37.220 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: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -594.168140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.168140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.547565 (E_RNA) where: Base-Base interactions energy: -429.982 where: short stacking energy: -165.240 Base-Backbone interact. energy: -0.001 local terms energy: -164.564533 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -587.753669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.753669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.037469 (E_RNA) where: Base-Base interactions energy: -430.834 where: short stacking energy: -169.091 Base-Backbone interact. energy: -0.000 local terms energy: -157.202679 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -50.006 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: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -582.429731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.429731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.700731 (E_RNA) where: Base-Base interactions energy: -423.831 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.001 local terms energy: -158.969377 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -578.410507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.410507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.834657 (E_RNA) where: Base-Base interactions energy: -421.496 where: short stacking energy: -166.773 Base-Backbone interact. energy: -0.001 local terms energy: -157.337327 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -50.630 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: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -561.963917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.963917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.232259 (E_RNA) where: Base-Base interactions energy: -405.220 where: short stacking energy: -151.595 Base-Backbone interact. energy: 1.632 local terms energy: -158.643952 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -561.764304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.764304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.057488 (E_RNA) where: Base-Base interactions energy: -420.679 where: short stacking energy: -163.436 Base-Backbone interact. energy: 0.053 local terms energy: -141.430949 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -45.722 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: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -555.065216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.065216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.252410 (E_RNA) where: Base-Base interactions energy: -401.021 where: short stacking energy: -149.071 Base-Backbone interact. energy: -0.003 local terms energy: -155.048934 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -522.778452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.778452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.350745 (E_RNA) where: Base-Base interactions energy: -379.843 where: short stacking energy: -144.350 Base-Backbone interact. energy: -0.001 local terms energy: -143.506444 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -46.172 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: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -527.096543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.096543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.843826 (E_RNA) where: Base-Base interactions energy: -395.587 where: short stacking energy: -152.071 Base-Backbone interact. energy: -0.002 local terms energy: -132.254743 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -471.730409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.730409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.899933 (E_RNA) where: Base-Base interactions energy: -354.365 where: short stacking energy: -127.368 Base-Backbone interact. energy: 0.020 local terms energy: -118.554530 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -40.992 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: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -589.465724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.465724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.945562 (E_RNA) where: Base-Base interactions energy: -428.049 where: short stacking energy: -159.508 Base-Backbone interact. energy: -0.000 local terms energy: -161.895762 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -23.167 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: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -587.895327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.895327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.972993 (E_RNA) where: Base-Base interactions energy: -426.634 where: short stacking energy: -159.568 Base-Backbone interact. energy: -0.003 local terms energy: -161.566465 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -52.275 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -584.131865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.131865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.515301 (E_RNA) where: Base-Base interactions energy: -424.050 where: short stacking energy: -170.635 Base-Backbone interact. energy: -0.157 local terms energy: -160.307720 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -48.709 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: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -575.288223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.288223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.717187 (E_RNA) where: Base-Base interactions energy: -420.767 where: short stacking energy: -159.762 Base-Backbone interact. energy: 0.024 local terms energy: -155.479576 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -569.677248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.677248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.965564 (E_RNA) where: Base-Base interactions energy: -411.474 where: short stacking energy: -156.730 Base-Backbone interact. energy: -0.001 local terms energy: -158.490890 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -48.677 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: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -569.868230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.868230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.055026 (E_RNA) where: Base-Base interactions energy: -415.680 where: short stacking energy: -162.338 Base-Backbone interact. energy: -0.189 local terms energy: -154.201810 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -540.363751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.363751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.780043 (E_RNA) where: Base-Base interactions energy: -402.102 where: short stacking energy: -154.541 Base-Backbone interact. energy: -0.575 local terms energy: -138.103657 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -545.041840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.041840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.379734 (E_RNA) where: Base-Base interactions energy: -391.888 where: short stacking energy: -147.259 Base-Backbone interact. energy: -0.001 local terms energy: -153.490953 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -536.735741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.735741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.919574 (E_RNA) where: Base-Base interactions energy: -398.381 where: short stacking energy: -159.470 Base-Backbone interact. energy: -0.005 local terms energy: -138.534045 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -47.520 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: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -490.121870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.121870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.924182 (E_RNA) where: Base-Base interactions energy: -359.498 where: short stacking energy: -131.834 Base-Backbone interact. energy: -1.130 local terms energy: -130.296968 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -36.395 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: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -590.204966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.204966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.474468 (E_RNA) where: Base-Base interactions energy: -430.021 where: short stacking energy: -166.075 Base-Backbone interact. energy: -0.042 local terms energy: -160.411398 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -580.460780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.460780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.951361 (E_RNA) where: Base-Base interactions energy: -417.265 where: short stacking energy: -158.428 Base-Backbone interact. energy: -0.002 local terms energy: -163.683693 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -580.914367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.914367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.550392 (E_RNA) where: Base-Base interactions energy: -424.566 where: short stacking energy: -164.942 Base-Backbone interact. energy: -0.083 local terms energy: -156.901494 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -566.480922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.480922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.869554 (E_RNA) where: Base-Base interactions energy: -403.898 where: short stacking energy: -157.291 Base-Backbone interact. energy: -0.002 local terms energy: -162.970055 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -50.938 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: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -564.506576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.506576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.752654 (E_RNA) where: Base-Base interactions energy: -404.366 where: short stacking energy: -153.910 Base-Backbone interact. energy: -0.007 local terms energy: -160.379583 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -48.382 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: 195 Temperature: 1.150000 Total energy: -566.426234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.426234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.602384 (E_RNA) where: Base-Base interactions energy: -419.629 where: short stacking energy: -158.867 Base-Backbone interact. energy: -0.002 local terms energy: -146.971357 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -49.672 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: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -539.485851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.485851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.825338 (E_RNA) where: Base-Base interactions energy: -398.455 where: short stacking energy: -151.045 Base-Backbone interact. energy: -0.001 local terms energy: -141.369365 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -44.027 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: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -539.814996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.814996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.114080 (E_RNA) where: Base-Base interactions energy: -409.561 where: short stacking energy: -159.273 Base-Backbone interact. energy: -0.005 local terms energy: -130.547987 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -48.188 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: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -557.067069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.067069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.841231 (E_RNA) where: Base-Base interactions energy: -401.043 where: short stacking energy: -148.330 Base-Backbone interact. energy: -0.003 local terms energy: -156.795222 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -49.587 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: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -502.832521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.832521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.763232 (E_RNA) where: Base-Base interactions energy: -382.417 where: short stacking energy: -140.249 Base-Backbone interact. energy: -0.190 local terms energy: -121.156348 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -7.303 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -589.030260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.030260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.154454 (E_RNA) where: Base-Base interactions energy: -430.805 where: short stacking energy: -167.959 Base-Backbone interact. energy: -0.001 local terms energy: -158.348314 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -584.394085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.394085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.887715 (E_RNA) where: Base-Base interactions energy: -423.739 where: short stacking energy: -165.985 Base-Backbone interact. energy: -0.000 local terms energy: -161.320782 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -574.891109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.891109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.973568 (E_RNA) where: Base-Base interactions energy: -415.532 where: short stacking energy: -162.590 Base-Backbone interact. energy: -0.002 local terms energy: -159.439855 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -49.803 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: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -568.473839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.473839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.842116 (E_RNA) where: Base-Base interactions energy: -414.014 where: short stacking energy: -160.974 Base-Backbone interact. energy: -0.001 local terms energy: -154.827410 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -569.352118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.352118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.064971 (E_RNA) where: Base-Base interactions energy: -417.457 where: short stacking energy: -160.540 Base-Backbone interact. energy: -0.001 local terms energy: -152.607516 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -559.485519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.485519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.850346 (E_RNA) where: Base-Base interactions energy: -418.360 where: short stacking energy: -166.170 Base-Backbone interact. energy: -0.001 local terms energy: -141.489522 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -555.993390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.993390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.310175 (E_RNA) where: Base-Base interactions energy: -406.980 where: short stacking energy: -154.247 Base-Backbone interact. energy: -0.001 local terms energy: -149.329073 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -550.557251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.557251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.146672 (E_RNA) where: Base-Base interactions energy: -406.426 where: short stacking energy: -159.396 Base-Backbone interact. energy: -0.171 local terms energy: -144.549830 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -49.358 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: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -534.531295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.531295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.211617 (E_RNA) where: Base-Base interactions energy: -400.959 where: short stacking energy: -157.648 Base-Backbone interact. energy: -0.003 local terms energy: -134.249560 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -47.669 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: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -483.280694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.280694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.799847 (E_RNA) where: Base-Base interactions energy: -367.466 where: short stacking energy: -135.288 Base-Backbone interact. energy: -0.285 local terms energy: -117.048893 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -601.580279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.580279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.873363 (E_RNA) where: Base-Base interactions energy: -427.136 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.005 local terms energy: -174.732459 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -51.157 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: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -591.023227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.023227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.158496 (E_RNA) where: Base-Base interactions energy: -429.564 where: short stacking energy: -165.965 Base-Backbone interact. energy: -0.001 local terms energy: -161.593508 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -584.199342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.199342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.249206 (E_RNA) where: Base-Base interactions energy: -425.149 where: short stacking energy: -167.945 Base-Backbone interact. energy: -0.001 local terms energy: -159.098875 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -580.914517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.914517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.535771 (E_RNA) where: Base-Base interactions energy: -425.062 where: short stacking energy: -168.118 Base-Backbone interact. energy: -0.063 local terms energy: -156.410447 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -50.396 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: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -568.962381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.962381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.182996 (E_RNA) where: Base-Base interactions energy: -415.321 where: short stacking energy: -159.534 Base-Backbone interact. energy: -0.005 local terms energy: -153.857256 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -49.967 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: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -563.959331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.959331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.178986 (E_RNA) where: Base-Base interactions energy: -410.842 where: short stacking energy: -153.506 Base-Backbone interact. energy: -0.004 local terms energy: -153.333044 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -550.766021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.766021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.340368 (E_RNA) where: Base-Base interactions energy: -404.077 where: short stacking energy: -156.409 Base-Backbone interact. energy: -0.596 local terms energy: -146.667667 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -547.549432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.549432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.164036 (E_RNA) where: Base-Base interactions energy: -401.355 where: short stacking energy: -154.715 Base-Backbone interact. energy: -0.001 local terms energy: -146.807506 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -48.755 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: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -539.052660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.052660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.572715 (E_RNA) where: Base-Base interactions energy: -396.369 where: short stacking energy: -157.336 Base-Backbone interact. energy: -0.015 local terms energy: -144.188518 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 1.520 (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: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -495.115346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.115346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.162218 (E_RNA) where: Base-Base interactions energy: -370.867 where: short stacking energy: -144.978 Base-Backbone interact. energy: 0.303 local terms energy: -125.597415 where: bonds (distance) C4'-P energy: -11.493 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -590.763370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.763370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.253414 (E_RNA) where: Base-Base interactions energy: -426.241 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.002 local terms energy: -165.010101 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -586.099379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.099379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.239891 (E_RNA) where: Base-Base interactions energy: -426.699 where: short stacking energy: -164.914 Base-Backbone interact. energy: -0.003 local terms energy: -159.537466 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -583.964083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.964083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.212425 (E_RNA) where: Base-Base interactions energy: -422.112 where: short stacking energy: -168.227 Base-Backbone interact. energy: -0.012 local terms energy: -163.672711 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -568.836398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.836398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.237983 (E_RNA) where: Base-Base interactions energy: -418.959 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.001 local terms energy: -150.278241 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -47.670 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: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -564.291179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.291179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.620373 (E_RNA) where: Base-Base interactions energy: -418.113 where: short stacking energy: -161.262 Base-Backbone interact. energy: -0.005 local terms energy: -146.963907 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.329 (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: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -570.955669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.955669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.009702 (E_RNA) where: Base-Base interactions energy: -414.735 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.007 local terms energy: -156.267510 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -49.249 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: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -544.735144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.735144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.264183 (E_RNA) where: Base-Base interactions energy: -404.454 where: short stacking energy: -156.396 Base-Backbone interact. energy: -0.005 local terms energy: -140.804880 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -49.873 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: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -532.131171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.131171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.345302 (E_RNA) where: Base-Base interactions energy: -404.798 where: short stacking energy: -152.041 Base-Backbone interact. energy: -0.594 local terms energy: -127.666596 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -534.467500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.467500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.262708 (E_RNA) where: Base-Base interactions energy: -395.585 where: short stacking energy: -151.688 Base-Backbone interact. energy: -0.002 local terms energy: -139.745207 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -46.652 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -465.903259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.903259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.680662 (E_RNA) where: Base-Base interactions energy: -342.582 where: short stacking energy: -128.079 Base-Backbone interact. energy: -0.080 local terms energy: -127.018110 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -591.957307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.957307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.468378 (E_RNA) where: Base-Base interactions energy: -424.665 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.001 local terms energy: -167.802742 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -580.680583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.680583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.949684 (E_RNA) where: Base-Base interactions energy: -426.040 where: short stacking energy: -167.619 Base-Backbone interact. energy: -0.887 local terms energy: -154.810333 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -579.851965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.851965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.057429 (E_RNA) where: Base-Base interactions energy: -421.822 where: short stacking energy: -160.918 Base-Backbone interact. energy: -0.002 local terms energy: -158.233332 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -569.003624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.003624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.297983 (E_RNA) where: Base-Base interactions energy: -409.921 where: short stacking energy: -156.662 Base-Backbone interact. energy: -0.002 local terms energy: -159.374920 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -51.671 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: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -564.603826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.603826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.366567 (E_RNA) where: Base-Base interactions energy: -406.273 where: short stacking energy: -159.510 Base-Backbone interact. energy: -0.001 local terms energy: -159.948078 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -562.174828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.174828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.923069 (E_RNA) where: Base-Base interactions energy: -416.494 where: short stacking energy: -159.437 Base-Backbone interact. energy: -0.577 local terms energy: -145.852638 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -49.584 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: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -532.185706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.185706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.828692 (E_RNA) where: Base-Base interactions energy: -393.049 where: short stacking energy: -149.894 Base-Backbone interact. energy: -0.141 local terms energy: -139.638435 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -44.716 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -539.902196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.902196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.871990 (E_RNA) where: Base-Base interactions energy: -398.272 where: short stacking energy: -159.720 Base-Backbone interact. energy: -0.011 local terms energy: -142.627992 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -527.623686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.623686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.438791 (E_RNA) where: Base-Base interactions energy: -392.698 where: short stacking energy: -149.532 Base-Backbone interact. energy: -0.011 local terms energy: -135.907045 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.815 (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: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -441.208784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.208784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.965030 (E_RNA) where: Base-Base interactions energy: -325.396 where: short stacking energy: -115.527 Base-Backbone interact. energy: 0.829 local terms energy: -119.397789 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: 2.756 (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: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -579.387325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.387325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.761626 (E_RNA) where: Base-Base interactions energy: -415.360 where: short stacking energy: -161.490 Base-Backbone interact. energy: -0.021 local terms energy: -164.380804 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -572.769599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.769599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.982681 (E_RNA) where: Base-Base interactions energy: -408.475 where: short stacking energy: -157.324 Base-Backbone interact. energy: -0.000 local terms energy: -164.507080 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -49.804 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: 200 Temperature: 1.000000 Total energy: -569.337417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.337417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.662759 (E_RNA) where: Base-Base interactions energy: -409.935 where: short stacking energy: -156.872 Base-Backbone interact. energy: -0.007 local terms energy: -159.720398 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -50.632 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: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -573.159282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.159282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.380621 (E_RNA) where: Base-Base interactions energy: -421.597 where: short stacking energy: -163.504 Base-Backbone interact. energy: -0.000 local terms energy: -151.783743 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -566.307848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.307848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.896324 (E_RNA) where: Base-Base interactions energy: -412.544 where: short stacking energy: -158.713 Base-Backbone interact. energy: -0.001 local terms energy: -154.350838 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -49.869 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: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -552.221346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.221346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.504479 (E_RNA) where: Base-Base interactions energy: -397.375 where: short stacking energy: -152.623 Base-Backbone interact. energy: -0.167 local terms energy: -154.962543 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -549.402011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.402011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.836419 (E_RNA) where: Base-Base interactions energy: -395.404 where: short stacking energy: -154.684 Base-Backbone interact. energy: -0.268 local terms energy: -154.163818 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -529.074133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.074133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.930660 (E_RNA) where: Base-Base interactions energy: -397.714 where: short stacking energy: -155.552 Base-Backbone interact. energy: -0.003 local terms energy: -132.213330 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -47.696 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: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -527.811944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.811944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.137319 (E_RNA) where: Base-Base interactions energy: -391.978 where: short stacking energy: -147.687 Base-Backbone interact. energy: -0.019 local terms energy: -139.140888 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.001 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -490.579466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.579466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.191491 (E_RNA) where: Base-Base interactions energy: -362.541 where: short stacking energy: -128.750 Base-Backbone interact. energy: -0.097 local terms energy: -128.553675 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -591.491405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.491405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.539302 (E_RNA) where: Base-Base interactions energy: -421.254 where: short stacking energy: -161.599 Base-Backbone interact. energy: -0.042 local terms energy: -170.510498 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -586.548667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.548667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.727550 (E_RNA) where: Base-Base interactions energy: -421.100 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.004 local terms energy: -165.624102 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -575.750502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.750502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.956309 (E_RNA) where: Base-Base interactions energy: -419.941 where: short stacking energy: -161.888 Base-Backbone interact. energy: -0.248 local terms energy: -155.767583 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -50.267 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: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -578.541818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.541818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.044233 (E_RNA) where: Base-Base interactions energy: -414.894 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.002 local terms energy: -164.148551 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -571.580028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.580028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.732602 (E_RNA) where: Base-Base interactions energy: -420.774 where: short stacking energy: -162.402 Base-Backbone interact. energy: -0.002 local terms energy: -150.956719 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -550.585261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.585261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.131969 (E_RNA) where: Base-Base interactions energy: -404.179 where: short stacking energy: -149.301 Base-Backbone interact. energy: -0.001 local terms energy: -146.952799 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -47.002 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: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -538.181270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.181270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.915085 (E_RNA) where: Base-Base interactions energy: -392.136 where: short stacking energy: -150.908 Base-Backbone interact. energy: -0.311 local terms energy: -146.468826 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -539.492355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.492355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.366180 (E_RNA) where: Base-Base interactions energy: -397.330 where: short stacking energy: -154.565 Base-Backbone interact. energy: -0.642 local terms energy: -147.093936 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.700 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -521.182763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.182763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.728277 (E_RNA) where: Base-Base interactions energy: -381.611 where: short stacking energy: -140.768 Base-Backbone interact. energy: -0.003 local terms energy: -140.113955 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -45.722 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -487.015585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.015585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.548448 (E_RNA) where: Base-Base interactions energy: -350.596 where: short stacking energy: -134.518 Base-Backbone interact. energy: -0.577 local terms energy: -137.375089 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -595.390222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.390222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.497749 (E_RNA) where: Base-Base interactions energy: -428.310 where: short stacking energy: -165.403 Base-Backbone interact. energy: -0.001 local terms energy: -167.186703 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -50.414 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: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -583.820124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.820124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.995059 (E_RNA) where: Base-Base interactions energy: -421.774 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.003 local terms energy: -162.218514 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -572.686203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.686203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.010347 (E_RNA) where: Base-Base interactions energy: -419.864 where: short stacking energy: -160.541 Base-Backbone interact. energy: -0.244 local terms energy: -152.902980 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -578.129471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.129471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.307396 (E_RNA) where: Base-Base interactions energy: -421.455 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.003 local terms energy: -156.849058 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -50.493 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: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -568.569635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.569635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.800366 (E_RNA) where: Base-Base interactions energy: -418.713 where: short stacking energy: -160.943 Base-Backbone interact. energy: -0.015 local terms energy: -150.071981 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -553.752345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.752345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.468371 (E_RNA) where: Base-Base interactions energy: -398.866 where: short stacking energy: -153.463 Base-Backbone interact. energy: -0.240 local terms energy: -155.362452 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -48.990 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: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -551.953998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.953998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.014769 (E_RNA) where: Base-Base interactions energy: -407.823 where: short stacking energy: -159.923 Base-Backbone interact. energy: -0.042 local terms energy: -146.742990 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -534.175992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.175992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.458378 (E_RNA) where: Base-Base interactions energy: -399.881 where: short stacking energy: -155.430 Base-Backbone interact. energy: -0.004 local terms energy: -134.573803 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -50.263 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: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -538.301368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.301368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.662203 (E_RNA) where: Base-Base interactions energy: -399.587 where: short stacking energy: -154.900 Base-Backbone interact. energy: -0.002 local terms energy: -139.073303 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -47.956 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: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -497.832752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.832752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.322676 (E_RNA) where: Base-Base interactions energy: -368.608 where: short stacking energy: -135.684 Base-Backbone interact. energy: -1.212 local terms energy: -128.502911 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -38.738 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: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -592.831965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.831965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.053057 (E_RNA) where: Base-Base interactions energy: -426.132 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.279 local terms energy: -166.642137 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -587.552859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.552859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.027417 (E_RNA) where: Base-Base interactions energy: -425.635 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.042 local terms energy: -162.350530 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -50.001 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: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -581.901185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.901185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.067052 (E_RNA) where: Base-Base interactions energy: -419.718 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.164 local terms energy: -162.184971 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -52.185 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: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -570.796176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.796176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.099651 (E_RNA) where: Base-Base interactions energy: -410.780 where: short stacking energy: -160.780 Base-Backbone interact. energy: -0.005 local terms energy: -160.314293 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -47.453 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: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -561.065692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.065692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.284920 (E_RNA) where: Base-Base interactions energy: -404.720 where: short stacking energy: -155.390 Base-Backbone interact. energy: -0.009 local terms energy: -156.556388 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -564.166534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.166534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.467642 (E_RNA) where: Base-Base interactions energy: -410.708 where: short stacking energy: -159.576 Base-Backbone interact. energy: -0.001 local terms energy: -153.758761 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -557.314065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.314065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.714807 (E_RNA) where: Base-Base interactions energy: -403.123 where: short stacking energy: -152.596 Base-Backbone interact. energy: -0.007 local terms energy: -154.584760 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -546.175291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.175291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.577420 (E_RNA) where: Base-Base interactions energy: -391.508 where: short stacking energy: -149.622 Base-Backbone interact. energy: 0.398 local terms energy: -155.467924 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -51.900 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: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -545.700705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.700705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.145528 (E_RNA) where: Base-Base interactions energy: -405.076 where: short stacking energy: -158.329 Base-Backbone interact. energy: -0.575 local terms energy: -140.493971 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -491.477893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.477893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.566711 (E_RNA) where: Base-Base interactions energy: -357.753 where: short stacking energy: -137.974 Base-Backbone interact. energy: -0.464 local terms energy: -134.349699 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -37.022 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: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -588.567457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.567457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.826628 (E_RNA) where: Base-Base interactions energy: -427.669 where: short stacking energy: -160.914 Base-Backbone interact. energy: -0.004 local terms energy: -161.153371 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -50.828 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: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -584.448054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.448054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.770594 (E_RNA) where: Base-Base interactions energy: -418.945 where: short stacking energy: -165.287 Base-Backbone interact. energy: -0.002 local terms energy: -165.824219 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -587.374858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.374858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.648501 (E_RNA) where: Base-Base interactions energy: -422.821 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.240 local terms energy: -164.588451 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -575.942716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.942716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.053285 (E_RNA) where: Base-Base interactions energy: -414.369 where: short stacking energy: -159.093 Base-Backbone interact. energy: -0.001 local terms energy: -161.683273 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -554.322754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.322754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.774026 (E_RNA) where: Base-Base interactions energy: -410.493 where: short stacking energy: -158.201 Base-Backbone interact. energy: -0.002 local terms energy: -146.489866 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.211 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -550.585448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.585448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.795920 (E_RNA) where: Base-Base interactions energy: -401.453 where: short stacking energy: -154.979 Base-Backbone interact. energy: -0.244 local terms energy: -149.098560 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -558.543235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.543235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.893499 (E_RNA) where: Base-Base interactions energy: -408.474 where: short stacking energy: -158.385 Base-Backbone interact. energy: -0.007 local terms energy: -150.412811 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -47.524 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: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -548.550117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.550117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.953597 (E_RNA) where: Base-Base interactions energy: -403.000 where: short stacking energy: -160.970 Base-Backbone interact. energy: -0.004 local terms energy: -145.949732 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -550.587942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.587942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.823197 (E_RNA) where: Base-Base interactions energy: -393.728 where: short stacking energy: -152.602 Base-Backbone interact. energy: -0.000 local terms energy: -157.094702 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -47.809 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: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -505.545077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.545077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.156881 (E_RNA) where: Base-Base interactions energy: -387.976 where: short stacking energy: -139.722 Base-Backbone interact. energy: 3.594 local terms energy: -121.775434 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -591.355388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.355388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.680627 (E_RNA) where: Base-Base interactions energy: -433.737 where: short stacking energy: -166.061 Base-Backbone interact. energy: -0.007 local terms energy: -157.935988 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -51.570 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: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -596.112840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.112840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.371269 (E_RNA) where: Base-Base interactions energy: -430.223 where: short stacking energy: -167.036 Base-Backbone interact. energy: -0.000 local terms energy: -166.147527 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -579.458324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.458324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.841292 (E_RNA) where: Base-Base interactions energy: -417.655 where: short stacking energy: -159.040 Base-Backbone interact. energy: -0.000 local terms energy: -162.186146 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -48.637 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: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -576.510107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.510107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.584062 (E_RNA) where: Base-Base interactions energy: -421.839 where: short stacking energy: -166.977 Base-Backbone interact. energy: -0.959 local terms energy: -153.786027 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -50.341 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: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -565.471763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.471763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.600517 (E_RNA) where: Base-Base interactions energy: -417.620 where: short stacking energy: -157.544 Base-Backbone interact. energy: -0.290 local terms energy: -148.247572 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -566.733653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.733653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.953043 (E_RNA) where: Base-Base interactions energy: -416.261 where: short stacking energy: -167.310 Base-Backbone interact. energy: -0.007 local terms energy: -150.848995 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -547.301903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.301903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.734965 (E_RNA) where: Base-Base interactions energy: -396.569 where: short stacking energy: -148.251 Base-Backbone interact. energy: -0.650 local terms energy: -150.516489 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -541.369651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.369651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.144647 (E_RNA) where: Base-Base interactions energy: -395.825 where: short stacking energy: -158.202 Base-Backbone interact. energy: -0.051 local terms energy: -146.268644 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -47.186 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: 205 Temperature: 1.300000 Total energy: -509.909390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.909390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.837476 (E_RNA) where: Base-Base interactions energy: -377.462 where: short stacking energy: -145.474 Base-Backbone interact. energy: -0.124 local terms energy: -134.090114 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -481.804638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.804638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.064563 (E_RNA) where: Base-Base interactions energy: -353.864 where: short stacking energy: -130.789 Base-Backbone interact. energy: -0.125 local terms energy: -129.075221 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -598.452228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.452228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.601088 (E_RNA) where: Base-Base interactions energy: -430.979 where: short stacking energy: -165.285 Base-Backbone interact. energy: -0.239 local terms energy: -167.383511 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -49.426 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: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -585.464469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.464469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.785035 (E_RNA) where: Base-Base interactions energy: -424.607 where: short stacking energy: -162.631 Base-Backbone interact. energy: -0.009 local terms energy: -161.168622 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -49.851 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: 206 Temperature: 1.000000 Total energy: -580.205918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.205918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.394808 (E_RNA) where: Base-Base interactions energy: -422.814 where: short stacking energy: -159.403 Base-Backbone interact. energy: -0.003 local terms energy: -157.863397 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -573.867918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.867918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.580184 (E_RNA) where: Base-Base interactions energy: -413.510 where: short stacking energy: -166.482 Base-Backbone interact. energy: 1.225 local terms energy: -162.295189 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -49.370 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: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -567.447305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.447305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.756677 (E_RNA) where: Base-Base interactions energy: -413.952 where: short stacking energy: -155.131 Base-Backbone interact. energy: -0.001 local terms energy: -153.803647 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -550.025710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.025710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.870772 (E_RNA) where: Base-Base interactions energy: -398.489 where: short stacking energy: -158.850 Base-Backbone interact. energy: -0.001 local terms energy: -154.216473 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.845 (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: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -558.793883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.793883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.966339 (E_RNA) where: Base-Base interactions energy: -404.932 where: short stacking energy: -156.000 Base-Backbone interact. energy: -0.607 local terms energy: -153.427735 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -49.864 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: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -547.965198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.965198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.247478 (E_RNA) where: Base-Base interactions energy: -404.124 where: short stacking energy: -154.035 Base-Backbone interact. energy: -0.001 local terms energy: -144.122204 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -50.153 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: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -482.312929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.312929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.257735 (E_RNA) where: Base-Base interactions energy: -358.338 where: short stacking energy: -134.768 Base-Backbone interact. energy: -0.053 local terms energy: -124.866735 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -38.902 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: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -520.302991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.302991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.555589 (E_RNA) where: Base-Base interactions energy: -388.324 where: short stacking energy: -148.767 Base-Backbone interact. energy: -0.014 local terms energy: -135.087393 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.869 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -592.811451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.811451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.886289 (E_RNA) where: Base-Base interactions energy: -431.181 where: short stacking energy: -166.177 Base-Backbone interact. energy: -0.000 local terms energy: -162.824114 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -580.633310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.633310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.633310 (E_RNA) where: Base-Base interactions energy: -423.575 where: short stacking energy: -161.360 Base-Backbone interact. energy: -0.045 local terms energy: -157.014013 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -583.073500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.073500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.229876 (E_RNA) where: Base-Base interactions energy: -420.477 where: short stacking energy: -164.442 Base-Backbone interact. energy: -0.041 local terms energy: -162.711160 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -574.215481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.215481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.574949 (E_RNA) where: Base-Base interactions energy: -416.814 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.126 local terms energy: -157.635051 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -573.273912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.273912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.757886 (E_RNA) where: Base-Base interactions energy: -416.151 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.001 local terms energy: -157.605714 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -51.333 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: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -549.389255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.389255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.774308 (E_RNA) where: Base-Base interactions energy: -391.155 where: short stacking energy: -139.323 Base-Backbone interact. energy: -0.020 local terms energy: -158.598569 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -49.983 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: 207 Temperature: 1.200000 Total energy: -534.458987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.458987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.118000 (E_RNA) where: Base-Base interactions energy: -396.204 where: short stacking energy: -146.792 Base-Backbone interact. energy: -0.098 local terms energy: -138.816010 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -506.086397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.086397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.824316 (E_RNA) where: Base-Base interactions energy: -373.706 where: short stacking energy: -143.148 Base-Backbone interact. energy: 0.917 local terms energy: -135.035760 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 1.738 (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: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -527.648458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.648458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.612870 (E_RNA) where: Base-Base interactions energy: -387.642 where: short stacking energy: -144.596 Base-Backbone interact. energy: -0.007 local terms energy: -140.963823 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -533.398679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.398679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.002622 (E_RNA) where: Base-Base interactions energy: -400.760 where: short stacking energy: -156.314 Base-Backbone interact. energy: -1.552 local terms energy: -131.690552 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -8.561 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -46.787 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: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -590.549978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.549978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.726983 (E_RNA) where: Base-Base interactions energy: -422.507 where: short stacking energy: -163.733 Base-Backbone interact. energy: -0.041 local terms energy: -168.593984 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -574.689048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.689048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.132473 (E_RNA) where: Base-Base interactions energy: -417.202 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.011 local terms energy: -159.488614 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -583.396198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.396198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.714593 (E_RNA) where: Base-Base interactions energy: -415.075 where: short stacking energy: -157.692 Base-Backbone interact. energy: -0.002 local terms energy: -168.637046 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -50.472 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: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -569.052452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.052452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.388488 (E_RNA) where: Base-Base interactions energy: -410.528 where: short stacking energy: -152.614 Base-Backbone interact. energy: -0.402 local terms energy: -158.457955 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -553.475677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.475677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.791118 (E_RNA) where: Base-Base interactions energy: -409.441 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.004 local terms energy: -147.336552 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.990 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -570.511658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.511658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.978200 (E_RNA) where: Base-Base interactions energy: -413.026 where: short stacking energy: -162.794 Base-Backbone interact. energy: -0.413 local terms energy: -157.539740 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -51.266 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: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -553.203777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.203777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.040675 (E_RNA) where: Base-Base interactions energy: -398.589 where: short stacking energy: -154.759 Base-Backbone interact. energy: -0.239 local terms energy: -155.212399 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -483.714122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.714122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.610685 (E_RNA) where: Base-Base interactions energy: -365.175 where: short stacking energy: -135.680 Base-Backbone interact. energy: 0.834 local terms energy: -120.269672 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -33.659 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: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -538.781575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.781575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.506557 (E_RNA) where: Base-Base interactions energy: -404.717 where: short stacking energy: -154.141 Base-Backbone interact. energy: -0.003 local terms energy: -134.787164 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -530.602914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.602914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.401003 (E_RNA) where: Base-Base interactions energy: -394.078 where: short stacking energy: -152.439 Base-Backbone interact. energy: -0.002 local terms energy: -137.321494 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -45.880 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: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -594.089641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.089641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.363868 (E_RNA) where: Base-Base interactions energy: -420.848 where: short stacking energy: -166.828 Base-Backbone interact. energy: -0.002 local terms energy: -173.791987 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -52.671 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -590.784532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.784532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.958687 (E_RNA) where: Base-Base interactions energy: -430.427 where: short stacking energy: -163.846 Base-Backbone interact. energy: -0.007 local terms energy: -160.524121 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -584.400640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.400640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.635387 (E_RNA) where: Base-Base interactions energy: -429.238 where: short stacking energy: -165.312 Base-Backbone interact. energy: -0.001 local terms energy: -156.133288 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -571.690092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.690092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.303469 (E_RNA) where: Base-Base interactions energy: -422.609 where: short stacking energy: -163.829 Base-Backbone interact. energy: -0.022 local terms energy: -150.679006 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -566.409713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.409713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.455580 (E_RNA) where: Base-Base interactions energy: -417.825 where: short stacking energy: -154.517 Base-Backbone interact. energy: -0.003 local terms energy: -148.627919 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -557.478997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.478997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.960819 (E_RNA) where: Base-Base interactions energy: -411.759 where: short stacking energy: -160.497 Base-Backbone interact. energy: -0.280 local terms energy: -145.922325 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -555.466482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.466482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.017681 (E_RNA) where: Base-Base interactions energy: -411.548 where: short stacking energy: -159.900 Base-Backbone interact. energy: -0.001 local terms energy: -147.898806 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.430 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -542.831222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.831222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.063630 (E_RNA) where: Base-Base interactions energy: -408.794 where: short stacking energy: -151.903 Base-Backbone interact. energy: -0.008 local terms energy: -134.260979 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -48.329 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: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -468.086066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.086066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.971716 (E_RNA) where: Base-Base interactions energy: -356.414 where: short stacking energy: -135.746 Base-Backbone interact. energy: 0.909 local terms energy: -114.467374 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -529.156598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.156598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.659846 (E_RNA) where: Base-Base interactions energy: -391.368 where: short stacking energy: -150.048 Base-Backbone interact. energy: -0.000 local terms energy: -138.291951 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -44.838 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: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -601.744902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.744902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.025047 (E_RNA) where: Base-Base interactions energy: -437.045 where: short stacking energy: -175.708 Base-Backbone interact. energy: -0.002 local terms energy: -164.977319 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -50.611 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: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -591.604986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.604986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.650486 (E_RNA) where: Base-Base interactions energy: -418.827 where: short stacking energy: -166.270 Base-Backbone interact. energy: -0.125 local terms energy: -172.698362 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -52.340 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: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -572.872887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.872887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.978085 (E_RNA) where: Base-Base interactions energy: -423.165 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.001 local terms energy: -155.102345 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.290 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -573.976626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.976626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.304142 (E_RNA) where: Base-Base interactions energy: -416.234 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.003 local terms energy: -158.067208 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -555.209488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.209488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.418696 (E_RNA) where: Base-Base interactions energy: -398.744 where: short stacking energy: -144.880 Base-Backbone interact. energy: -0.211 local terms energy: -156.463332 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -48.620 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: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -556.149329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.149329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.531836 (E_RNA) where: Base-Base interactions energy: -413.485 where: short stacking energy: -159.563 Base-Backbone interact. energy: -0.012 local terms energy: -143.035028 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -559.226364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.226364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.553127 (E_RNA) where: Base-Base interactions energy: -395.859 where: short stacking energy: -154.369 Base-Backbone interact. energy: -0.117 local terms energy: -163.577481 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -51.366 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: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -537.219472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.219472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.354906 (E_RNA) where: Base-Base interactions energy: -399.545 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.044 local terms energy: -140.773891 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -531.329083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.329083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.752183 (E_RNA) where: Base-Base interactions energy: -397.670 where: short stacking energy: -152.239 Base-Backbone interact. energy: -0.014 local terms energy: -134.068049 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -480.869775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.869775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.321007 (E_RNA) where: Base-Base interactions energy: -359.022 where: short stacking energy: -128.846 Base-Backbone interact. energy: 5.171 local terms energy: -128.470234 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -39.207 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -600.095229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.095229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.252714 (E_RNA) where: Base-Base interactions energy: -431.003 where: short stacking energy: -168.159 Base-Backbone interact. energy: -0.002 local terms energy: -169.247515 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -52.262 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -574.407202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.407202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.669947 (E_RNA) where: Base-Base interactions energy: -422.149 where: short stacking energy: -162.633 Base-Backbone interact. energy: -0.243 local terms energy: -153.700184 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -580.070258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.070258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.205419 (E_RNA) where: Base-Base interactions energy: -417.694 where: short stacking energy: -160.398 Base-Backbone interact. energy: -0.000 local terms energy: -162.510854 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -50.734 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: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -574.186772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.186772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.693110 (E_RNA) where: Base-Base interactions energy: -416.221 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.043 local terms energy: -159.376331 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -552.045297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.045297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.437015 (E_RNA) where: Base-Base interactions energy: -403.877 where: short stacking energy: -154.016 Base-Backbone interact. energy: -0.588 local terms energy: -147.972241 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -563.907470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.907470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.008665 (E_RNA) where: Base-Base interactions energy: -414.022 where: short stacking energy: -157.749 Base-Backbone interact. energy: -0.006 local terms energy: -149.980539 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -543.770485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.770485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.084679 (E_RNA) where: Base-Base interactions energy: -405.188 where: short stacking energy: -153.513 Base-Backbone interact. energy: -0.005 local terms energy: -138.891485 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -539.540697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.540697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.372086 (E_RNA) where: Base-Base interactions energy: -393.621 where: short stacking energy: -154.377 Base-Backbone interact. energy: -0.001 local terms energy: -148.251298 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -532.034282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.034282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.431980 (E_RNA) where: Base-Base interactions energy: -392.962 where: short stacking energy: -149.080 Base-Backbone interact. energy: -0.005 local terms energy: -139.464856 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -491.420453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.420453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.484551 (E_RNA) where: Base-Base interactions energy: -362.394 where: short stacking energy: -141.504 Base-Backbone interact. energy: -0.174 local terms energy: -132.127114 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -590.507070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.507070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.727629 (E_RNA) where: Base-Base interactions energy: -426.756 where: short stacking energy: -164.763 Base-Backbone interact. energy: -0.238 local terms energy: -163.732884 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -583.473756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.473756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.974479 (E_RNA) where: Base-Base interactions energy: -416.104 where: short stacking energy: -168.183 Base-Backbone interact. energy: -0.003 local terms energy: -167.867476 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -51.407 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: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -579.112756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.112756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.332147 (E_RNA) where: Base-Base interactions energy: -417.940 where: short stacking energy: -160.469 Base-Backbone interact. energy: -0.001 local terms energy: -161.390951 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -49.039 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: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -565.198412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.198412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.521821 (E_RNA) where: Base-Base interactions energy: -412.088 where: short stacking energy: -154.168 Base-Backbone interact. energy: -0.004 local terms energy: -153.429819 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -549.096036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.096036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.199735 (E_RNA) where: Base-Base interactions energy: -406.625 where: short stacking energy: -157.163 Base-Backbone interact. energy: -0.007 local terms energy: -145.055682 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -562.875699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.875699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.067719 (E_RNA) where: Base-Base interactions energy: -413.961 where: short stacking energy: -161.088 Base-Backbone interact. energy: -0.002 local terms energy: -149.104389 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -555.772149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.772149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.042145 (E_RNA) where: Base-Base interactions energy: -416.261 where: short stacking energy: -157.400 Base-Backbone interact. energy: -0.128 local terms energy: -139.653623 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -540.359347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.359347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.451220 (E_RNA) where: Base-Base interactions energy: -399.995 where: short stacking energy: -153.792 Base-Backbone interact. energy: -0.056 local terms energy: -143.387772 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.988 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -527.717410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.717410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.250120 (E_RNA) where: Base-Base interactions energy: -391.250 where: short stacking energy: -144.037 Base-Backbone interact. energy: -0.038 local terms energy: -136.962292 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -486.377888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.377888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.256871 (E_RNA) where: Base-Base interactions energy: -353.982 where: short stacking energy: -134.280 Base-Backbone interact. energy: -0.597 local terms energy: -137.035679 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.358 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -589.823026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.823026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.049307 (E_RNA) where: Base-Base interactions energy: -421.447 where: short stacking energy: -158.953 Base-Backbone interact. energy: -0.041 local terms energy: -169.196141 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -589.086440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.086440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.336239 (E_RNA) where: Base-Base interactions energy: -428.994 where: short stacking energy: -167.603 Base-Backbone interact. energy: -0.004 local terms energy: -160.338741 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -579.381908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.381908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.576110 (E_RNA) where: Base-Base interactions energy: -422.518 where: short stacking energy: -162.492 Base-Backbone interact. energy: -0.030 local terms energy: -157.027931 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -576.438095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.438095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.647865 (E_RNA) where: Base-Base interactions energy: -416.120 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.487 local terms energy: -160.041120 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -540.584658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.584658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.290066 (E_RNA) where: Base-Base interactions energy: -395.705 where: short stacking energy: -151.132 Base-Backbone interact. energy: -0.645 local terms energy: -144.940154 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -46.678 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: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -555.036692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.036692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.384678 (E_RNA) where: Base-Base interactions energy: -403.715 where: short stacking energy: -151.712 Base-Backbone interact. energy: -0.041 local terms energy: -151.628495 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -49.712 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: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -554.536880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.536880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.672757 (E_RNA) where: Base-Base interactions energy: -399.387 where: short stacking energy: -153.058 Base-Backbone interact. energy: -0.000 local terms energy: -155.285620 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -533.309080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.309080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.896414 (E_RNA) where: Base-Base interactions energy: -396.737 where: short stacking energy: -155.554 Base-Backbone interact. energy: -0.020 local terms energy: -137.139247 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -46.871 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: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -542.465841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.465841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.556060 (E_RNA) where: Base-Base interactions energy: -401.117 where: short stacking energy: -150.494 Base-Backbone interact. energy: -0.003 local terms energy: -141.720648 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -470.403872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.403872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.115127 (E_RNA) where: Base-Base interactions energy: -348.054 where: short stacking energy: -125.181 Base-Backbone interact. energy: -0.064 local terms energy: -125.655955 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -592.609281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.609281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.826682 (E_RNA) where: Base-Base interactions energy: -429.950 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.002 local terms energy: -162.875054 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -50.445 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: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -585.782417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.782417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.005190 (E_RNA) where: Base-Base interactions energy: -419.911 where: short stacking energy: -160.456 Base-Backbone interact. energy: -0.414 local terms energy: -165.679790 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -51.230 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: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -580.213472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.213472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.624485 (E_RNA) where: Base-Base interactions energy: -416.740 where: short stacking energy: -161.235 Base-Backbone interact. energy: -0.047 local terms energy: -163.837300 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -572.687013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.687013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.875368 (E_RNA) where: Base-Base interactions energy: -409.052 where: short stacking energy: -160.634 Base-Backbone interact. energy: -0.458 local terms energy: -163.365410 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -580.644163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.644163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.871609 (E_RNA) where: Base-Base interactions energy: -416.300 where: short stacking energy: -159.032 Base-Backbone interact. energy: -0.002 local terms energy: -164.570125 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -50.350 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: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -561.467854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.467854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.883996 (E_RNA) where: Base-Base interactions energy: -404.269 where: short stacking energy: -157.670 Base-Backbone interact. energy: -0.214 local terms energy: -157.888784 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -52.892 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -540.573001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.573001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.072463 (E_RNA) where: Base-Base interactions energy: -403.731 where: short stacking energy: -156.482 Base-Backbone interact. energy: -0.009 local terms energy: -137.332739 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -529.082395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.082395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.803377 (E_RNA) where: Base-Base interactions energy: -390.088 where: short stacking energy: -146.436 Base-Backbone interact. energy: -0.007 local terms energy: -139.708215 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -542.112911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.112911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.604712 (E_RNA) where: Base-Base interactions energy: -391.320 where: short stacking energy: -147.642 Base-Backbone interact. energy: -0.000 local terms energy: -152.291201 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -483.450644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.450644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.183115 (E_RNA) where: Base-Base interactions energy: -367.240 where: short stacking energy: -132.447 Base-Backbone interact. energy: 2.820 local terms energy: -120.502372 where: bonds (distance) C4'-P energy: -11.006 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -592.544689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.544689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.867734 (E_RNA) where: Base-Base interactions energy: -424.094 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.001 local terms energy: -168.772307 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -50.626 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: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -582.844019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.844019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.046269 (E_RNA) where: Base-Base interactions energy: -419.875 where: short stacking energy: -166.287 Base-Backbone interact. energy: -0.001 local terms energy: -163.170064 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -49.127 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: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -578.671676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.671676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.935187 (E_RNA) where: Base-Base interactions energy: -420.635 where: short stacking energy: -169.578 Base-Backbone interact. energy: -0.003 local terms energy: -158.296821 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -563.587624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.587624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.292053 (E_RNA) where: Base-Base interactions energy: -407.808 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.011 local terms energy: -156.724700 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -572.324645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.324645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.630263 (E_RNA) where: Base-Base interactions energy: -412.038 where: short stacking energy: -160.176 Base-Backbone interact. energy: -0.001 local terms energy: -160.591397 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -550.093036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.093036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.513460 (E_RNA) where: Base-Base interactions energy: -403.063 where: short stacking energy: -159.854 Base-Backbone interact. energy: -0.008 local terms energy: -147.442342 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -550.179146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.179146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.515904 (E_RNA) where: Base-Base interactions energy: -400.187 where: short stacking energy: -150.800 Base-Backbone interact. energy: -0.011 local terms energy: -150.318177 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -49.009 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: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -573.019482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.019482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.340063 (E_RNA) where: Base-Base interactions energy: -413.518 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.000 local terms energy: -159.821636 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -51.296 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: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -511.092048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.092048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.585268 (E_RNA) where: Base-Base interactions energy: -379.664 where: short stacking energy: -139.005 Base-Backbone interact. energy: -0.028 local terms energy: -131.892447 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -48.226 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: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -474.262767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.262767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.368250 (E_RNA) where: Base-Base interactions energy: -368.353 where: short stacking energy: -135.900 Base-Backbone interact. energy: -0.300 local terms energy: -107.305760 where: bonds (distance) C4'-P energy: -10.078 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -588.460663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.460663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.791658 (E_RNA) where: Base-Base interactions energy: -425.224 where: short stacking energy: -166.377 Base-Backbone interact. energy: -0.000 local terms energy: -163.567290 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -583.528351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.528351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.925205 (E_RNA) where: Base-Base interactions energy: -420.568 where: short stacking energy: -165.293 Base-Backbone interact. energy: -0.002 local terms energy: -163.859771 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -582.972797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.972797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.076768 (E_RNA) where: Base-Base interactions energy: -425.130 where: short stacking energy: -165.815 Base-Backbone interact. energy: -0.001 local terms energy: -158.240798 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -569.269691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.269691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.402321 (E_RNA) where: Base-Base interactions energy: -415.177 where: short stacking energy: -163.014 Base-Backbone interact. energy: -0.001 local terms energy: -154.224235 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -558.554272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.554272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.823171 (E_RNA) where: Base-Base interactions energy: -400.821 where: short stacking energy: -155.242 Base-Backbone interact. energy: -0.016 local terms energy: -158.814038 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -553.200526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.200526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.843918 (E_RNA) where: Base-Base interactions energy: -406.823 where: short stacking energy: -158.480 Base-Backbone interact. energy: -0.004 local terms energy: -147.016820 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -555.655700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.655700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.854417 (E_RNA) where: Base-Base interactions energy: -408.967 where: short stacking energy: -156.468 Base-Backbone interact. energy: -0.002 local terms energy: -146.885044 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -50.294 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: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -541.419575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.419575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.712902 (E_RNA) where: Base-Base interactions energy: -398.144 where: short stacking energy: -159.067 Base-Backbone interact. energy: -0.425 local terms energy: -143.143896 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -517.171657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.171657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.693201 (E_RNA) where: Base-Base interactions energy: -391.726 where: short stacking energy: -147.139 Base-Backbone interact. energy: -0.002 local terms energy: -126.121526 where: bonds (distance) C4'-P energy: -13.032 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -469.340590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.340590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.119404 (E_RNA) where: Base-Base interactions energy: -347.245 where: short stacking energy: -120.292 Base-Backbone interact. energy: 0.351 local terms energy: -124.026135 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -589.208653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.208653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.515252 (E_RNA) where: Base-Base interactions energy: -423.068 where: short stacking energy: -165.340 Base-Backbone interact. energy: -0.042 local terms energy: -166.405485 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -52.703 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -575.237608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.237608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.436925 (E_RNA) where: Base-Base interactions energy: -421.759 where: short stacking energy: -166.751 Base-Backbone interact. energy: -0.002 local terms energy: -155.339159 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -595.624988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.624988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.859865 (E_RNA) where: Base-Base interactions energy: -429.367 where: short stacking energy: -167.033 Base-Backbone interact. energy: -0.001 local terms energy: -166.492432 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -574.396211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.396211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.211535 (E_RNA) where: Base-Base interactions energy: -417.440 where: short stacking energy: -165.638 Base-Backbone interact. energy: -0.000 local terms energy: -157.770939 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -564.712793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.712793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.095549 (E_RNA) where: Base-Base interactions energy: -415.476 where: short stacking energy: -157.673 Base-Backbone interact. energy: -0.016 local terms energy: -149.603255 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -572.947112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.947112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.434092 (E_RNA) where: Base-Base interactions energy: -413.752 where: short stacking energy: -160.913 Base-Backbone interact. energy: -0.002 local terms energy: -159.680890 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -49.955 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: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -538.705602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.705602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.327304 (E_RNA) where: Base-Base interactions energy: -386.738 where: short stacking energy: -147.150 Base-Backbone interact. energy: -0.145 local terms energy: -152.444127 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -47.973 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: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -522.541451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.541451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.958141 (E_RNA) where: Base-Base interactions energy: -384.299 where: short stacking energy: -143.233 Base-Backbone interact. energy: -0.125 local terms energy: -138.534009 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -546.405347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.405347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.851328 (E_RNA) where: Base-Base interactions energy: -409.379 where: short stacking energy: -157.700 Base-Backbone interact. energy: -0.422 local terms energy: -137.383699 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -480.416313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.416313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.690504 (E_RNA) where: Base-Base interactions energy: -350.558 where: short stacking energy: -129.199 Base-Backbone interact. energy: -0.049 local terms energy: -131.083915 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -595.751985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.751985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.848448 (E_RNA) where: Base-Base interactions energy: -431.213 where: short stacking energy: -168.658 Base-Backbone interact. energy: -0.000 local terms energy: -164.635448 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -580.420831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.420831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.593993 (E_RNA) where: Base-Base interactions energy: -423.103 where: short stacking energy: -165.309 Base-Backbone interact. energy: -0.293 local terms energy: -157.197977 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -578.040889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.040889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.778494 (E_RNA) where: Base-Base interactions energy: -411.420 where: short stacking energy: -158.309 Base-Backbone interact. energy: -0.178 local terms energy: -167.180748 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -51.050 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: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -578.764548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.764548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.383728 (E_RNA) where: Base-Base interactions energy: -424.940 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.002 local terms energy: -154.441823 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -571.153917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.153917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.473377 (E_RNA) where: Base-Base interactions energy: -414.855 where: short stacking energy: -164.032 Base-Backbone interact. energy: -0.045 local terms energy: -156.572914 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -49.972 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: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -560.337947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.337947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.595203 (E_RNA) where: Base-Base interactions energy: -414.284 where: short stacking energy: -163.619 Base-Backbone interact. energy: -0.008 local terms energy: -146.303383 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -49.218 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: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -528.547182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.547182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.843040 (E_RNA) where: Base-Base interactions energy: -384.311 where: short stacking energy: -141.993 Base-Backbone interact. energy: -0.027 local terms energy: -144.505577 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -45.302 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: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -545.591945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.591945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.991022 (E_RNA) where: Base-Base interactions energy: -400.265 where: short stacking energy: -156.677 Base-Backbone interact. energy: -0.002 local terms energy: -146.196112 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -534.524688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.524688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.875201 (E_RNA) where: Base-Base interactions energy: -395.803 where: short stacking energy: -153.056 Base-Backbone interact. energy: -0.002 local terms energy: -139.071051 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -49.120 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: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -465.643001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.643001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.407903 (E_RNA) where: Base-Base interactions energy: -360.270 where: short stacking energy: -131.114 Base-Backbone interact. energy: 3.272 local terms energy: -109.473727 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -598.133605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.133605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.434682 (E_RNA) where: Base-Base interactions energy: -431.319 where: short stacking energy: -167.471 Base-Backbone interact. energy: -0.042 local terms energy: -167.073635 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -585.959524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.959524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.210330 (E_RNA) where: Base-Base interactions energy: -420.562 where: short stacking energy: -165.281 Base-Backbone interact. energy: -0.008 local terms energy: -166.417136 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -583.950283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.950283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.101780 (E_RNA) where: Base-Base interactions energy: -428.100 where: short stacking energy: -169.773 Base-Backbone interact. energy: -0.042 local terms energy: -155.958875 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -572.311742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.311742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.955146 (E_RNA) where: Base-Base interactions energy: -416.412 where: short stacking energy: -153.650 Base-Backbone interact. energy: -0.004 local terms energy: -156.539314 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -569.409693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.409693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.622148 (E_RNA) where: Base-Base interactions energy: -418.666 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.001 local terms energy: -151.128007 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -529.532528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.532528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.217468 (E_RNA) where: Base-Base interactions energy: -398.794 where: short stacking energy: -151.352 Base-Backbone interact. energy: -0.003 local terms energy: -131.420661 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -556.886852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.886852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.012321 (E_RNA) where: Base-Base interactions energy: -409.204 where: short stacking energy: -160.386 Base-Backbone interact. energy: -0.003 local terms energy: -147.805961 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -48.008 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: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -542.048873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.048873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.838653 (E_RNA) where: Base-Base interactions energy: -404.998 where: short stacking energy: -160.520 Base-Backbone interact. energy: -0.124 local terms energy: -137.995657 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -532.476485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.476485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.136177 (E_RNA) where: Base-Base interactions energy: -389.497 where: short stacking energy: -150.216 Base-Backbone interact. energy: -0.018 local terms energy: -143.620984 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -464.896661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.896661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.234798 (E_RNA) where: Base-Base interactions energy: -356.802 where: short stacking energy: -132.323 Base-Backbone interact. energy: -0.055 local terms energy: -110.136757 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -590.713083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.713083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.051338 (E_RNA) where: Base-Base interactions energy: -428.282 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.001 local terms energy: -162.767558 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -591.660516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.660516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.913387 (E_RNA) where: Base-Base interactions energy: -427.946 where: short stacking energy: -167.147 Base-Backbone interact. energy: -0.001 local terms energy: -163.966804 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -50.542 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: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -583.700066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.700066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.888829 (E_RNA) where: Base-Base interactions energy: -421.911 where: short stacking energy: -164.779 Base-Backbone interact. energy: -0.000 local terms energy: -161.977214 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -585.280647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.280647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.391836 (E_RNA) where: Base-Base interactions energy: -424.338 where: short stacking energy: -163.030 Base-Backbone interact. energy: -0.003 local terms energy: -161.051503 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -554.478855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.478855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.923891 (E_RNA) where: Base-Base interactions energy: -405.209 where: short stacking energy: -153.621 Base-Backbone interact. energy: -0.035 local terms energy: -149.679099 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -51.134 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: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -554.669205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.669205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.180495 (E_RNA) where: Base-Base interactions energy: -415.526 where: short stacking energy: -160.220 Base-Backbone interact. energy: -0.001 local terms energy: -139.654289 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -546.141669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.141669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.463357 (E_RNA) where: Base-Base interactions energy: -394.273 where: short stacking energy: -154.063 Base-Backbone interact. energy: -0.002 local terms energy: -152.230837 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -541.142436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.142436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.387794 (E_RNA) where: Base-Base interactions energy: -398.087 where: short stacking energy: -156.598 Base-Backbone interact. energy: -0.008 local terms energy: -143.292310 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -49.364 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: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -535.840581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.840581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.311744 (E_RNA) where: Base-Base interactions energy: -392.070 where: short stacking energy: -156.579 Base-Backbone interact. energy: -0.052 local terms energy: -144.189726 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -475.825700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.825700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.589482 (E_RNA) where: Base-Base interactions energy: -348.887 where: short stacking energy: -123.809 Base-Backbone interact. energy: 0.673 local terms energy: -128.953565 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -596.510435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.510435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.888702 (E_RNA) where: Base-Base interactions energy: -431.614 where: short stacking energy: -169.245 Base-Backbone interact. energy: -0.000 local terms energy: -165.274667 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -589.999438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.999438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.413968 (E_RNA) where: Base-Base interactions energy: -430.013 where: short stacking energy: -166.963 Base-Backbone interact. energy: -0.240 local terms energy: -160.161492 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -52.995 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: 221 Temperature: 1.000000 Total energy: -577.819306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.819306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.214507 (E_RNA) where: Base-Base interactions energy: -417.698 where: short stacking energy: -165.060 Base-Backbone interact. energy: -0.000 local terms energy: -160.516598 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -569.465354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.465354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.609915 (E_RNA) where: Base-Base interactions energy: -418.536 where: short stacking energy: -157.682 Base-Backbone interact. energy: -0.002 local terms energy: -151.130206 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -559.829594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.829594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.996792 (E_RNA) where: Base-Base interactions energy: -418.328 where: short stacking energy: -163.680 Base-Backbone interact. energy: -0.005 local terms energy: -141.664313 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -562.694829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.694829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.175253 (E_RNA) where: Base-Base interactions energy: -406.580 where: short stacking energy: -154.680 Base-Backbone interact. energy: -0.786 local terms energy: -155.809077 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -50.983 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: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -558.127408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.127408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.415603 (E_RNA) where: Base-Base interactions energy: -409.267 where: short stacking energy: -154.586 Base-Backbone interact. energy: -0.001 local terms energy: -149.147634 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -49.176 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: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -550.480238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.480238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.271139 (E_RNA) where: Base-Base interactions energy: -402.584 where: short stacking energy: -155.706 Base-Backbone interact. energy: -0.000 local terms energy: -148.687226 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -542.724163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.724163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.141034 (E_RNA) where: Base-Base interactions energy: -405.136 where: short stacking energy: -160.256 Base-Backbone interact. energy: -0.004 local terms energy: -138.001116 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -467.543157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.543157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.176118 (E_RNA) where: Base-Base interactions energy: -346.762 where: short stacking energy: -125.259 Base-Backbone interact. energy: 0.503 local terms energy: -125.916965 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -596.694575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.694575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.810888 (E_RNA) where: Base-Base interactions energy: -435.127 where: short stacking energy: -171.484 Base-Backbone interact. energy: -0.002 local terms energy: -161.682379 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -582.005305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.005305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.283096 (E_RNA) where: Base-Base interactions energy: -420.351 where: short stacking energy: -159.300 Base-Backbone interact. energy: -0.001 local terms energy: -161.930428 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -52.288 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: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -576.938759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.938759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.089303 (E_RNA) where: Base-Base interactions energy: -414.041 where: short stacking energy: -154.052 Base-Backbone interact. energy: -0.001 local terms energy: -163.379474 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.151 (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: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -575.269730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.269730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.709798 (E_RNA) where: Base-Base interactions energy: -417.698 where: short stacking energy: -160.837 Base-Backbone interact. energy: -0.001 local terms energy: -158.010851 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -556.460724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.460724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.961033 (E_RNA) where: Base-Base interactions energy: -408.266 where: short stacking energy: -156.211 Base-Backbone interact. energy: -0.163 local terms energy: -148.531975 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -50.175 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: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -558.482178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.482178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.630080 (E_RNA) where: Base-Base interactions energy: -401.594 where: short stacking energy: -157.452 Base-Backbone interact. energy: -0.010 local terms energy: -157.026263 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -554.930963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.930963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.392164 (E_RNA) where: Base-Base interactions energy: -415.006 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.004 local terms energy: -140.382558 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -51.197 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: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -542.454409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.454409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.096967 (E_RNA) where: Base-Base interactions energy: -393.864 where: short stacking energy: -145.654 Base-Backbone interact. energy: -0.003 local terms energy: -149.230424 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -536.248666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.248666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.551844 (E_RNA) where: Base-Base interactions energy: -387.725 where: short stacking energy: -143.740 Base-Backbone interact. energy: -0.238 local terms energy: -148.588906 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -47.064 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: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -454.388617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.388617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.110570 (E_RNA) where: Base-Base interactions energy: -341.851 where: short stacking energy: -128.000 Base-Backbone interact. energy: 1.013 local terms energy: -116.272778 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 2.722 (S_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: 223 Temperature: 0.900000 Total energy: -598.556281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.556281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.855977 (E_RNA) where: Base-Base interactions energy: -429.691 where: short stacking energy: -163.680 Base-Backbone interact. energy: -0.000 local terms energy: -169.164538 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -579.060483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.060483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.847802 (E_RNA) where: Base-Base interactions energy: -419.062 where: short stacking energy: -158.083 Base-Backbone interact. energy: -0.004 local terms energy: -160.781813 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -51.126 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: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -575.902819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.902819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.215692 (E_RNA) where: Base-Base interactions energy: -418.886 where: short stacking energy: -160.783 Base-Backbone interact. energy: -0.001 local terms energy: -157.328345 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -48.578 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: 223 Temperature: 1.050000 Total energy: -576.897752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.897752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.018523 (E_RNA) where: Base-Base interactions energy: -422.882 where: short stacking energy: -163.556 Base-Backbone interact. energy: -0.001 local terms energy: -154.135311 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -568.819041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.819041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.079465 (E_RNA) where: Base-Base interactions energy: -426.827 where: short stacking energy: -164.949 Base-Backbone interact. energy: -0.002 local terms energy: -142.250471 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -555.711623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.711623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.143307 (E_RNA) where: Base-Base interactions energy: -400.452 where: short stacking energy: -153.527 Base-Backbone interact. energy: -0.621 local terms energy: -155.069940 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -546.347646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.347646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.671288 (E_RNA) where: Base-Base interactions energy: -401.759 where: short stacking energy: -152.492 Base-Backbone interact. energy: -0.024 local terms energy: -144.888120 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -49.420 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: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -544.181870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.181870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.602971 (E_RNA) where: Base-Base interactions energy: -401.311 where: short stacking energy: -147.078 Base-Backbone interact. energy: -0.042 local terms energy: -143.250556 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -538.314732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.314732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.973260 (E_RNA) where: Base-Base interactions energy: -404.590 where: short stacking energy: -156.724 Base-Backbone interact. energy: -0.178 local terms energy: -134.302309 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -469.641517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.641517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.775882 (E_RNA) where: Base-Base interactions energy: -350.992 where: short stacking energy: -133.424 Base-Backbone interact. energy: 0.595 local terms energy: -121.792268 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -593.389099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.389099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.653556 (E_RNA) where: Base-Base interactions energy: -425.976 where: short stacking energy: -163.230 Base-Backbone interact. energy: -0.279 local terms energy: -167.398226 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -585.736052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.736052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.024257 (E_RNA) where: Base-Base interactions energy: -422.716 where: short stacking energy: -162.299 Base-Backbone interact. energy: -0.173 local terms energy: -163.135192 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -48.936 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: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -583.691845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.691845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.750531 (E_RNA) where: Base-Base interactions energy: -424.587 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.004 local terms energy: -159.158865 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -51.086 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: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -570.431222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.431222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.720622 (E_RNA) where: Base-Base interactions energy: -415.806 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.000 local terms energy: -154.913858 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -565.660869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.660869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.059902 (E_RNA) where: Base-Base interactions energy: -415.506 where: short stacking energy: -159.784 Base-Backbone interact. energy: -0.002 local terms energy: -150.551470 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -545.372358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.372358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.839318 (E_RNA) where: Base-Base interactions energy: -399.992 where: short stacking energy: -148.167 Base-Backbone interact. energy: 2.118 local terms energy: -147.965668 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -50.369 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: 224 Temperature: 1.200000 Total energy: -549.038094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.038094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.407709 (E_RNA) where: Base-Base interactions energy: -411.808 where: short stacking energy: -161.064 Base-Backbone interact. energy: -0.290 local terms energy: -137.639326 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -539.773070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.773070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.802988 (E_RNA) where: Base-Base interactions energy: -393.288 where: short stacking energy: -154.261 Base-Backbone interact. energy: -0.138 local terms energy: -147.376931 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -45.367 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -516.644648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.644648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.958298 (E_RNA) where: Base-Base interactions energy: -390.506 where: short stacking energy: -148.814 Base-Backbone interact. energy: -0.126 local terms energy: -126.515359 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -467.931058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.931058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.525289 (E_RNA) where: Base-Base interactions energy: -356.711 where: short stacking energy: -129.357 Base-Backbone interact. energy: 3.426 local terms energy: -116.240128 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -38.047 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: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -588.675441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.675441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.953227 (E_RNA) where: Base-Base interactions energy: -422.743 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.010 local terms energy: -166.200429 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -49.274 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: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -582.707519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.707519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.423487 (E_RNA) where: Base-Base interactions energy: -423.912 where: short stacking energy: -167.101 Base-Backbone interact. energy: -0.000 local terms energy: -159.511286 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -50.847 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: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -567.941010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.941010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.712193 (E_RNA) where: Base-Base interactions energy: -414.272 where: short stacking energy: -157.982 Base-Backbone interact. energy: -0.028 local terms energy: -154.412611 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -570.718219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.718219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.091859 (E_RNA) where: Base-Base interactions energy: -416.346 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.001 local terms energy: -154.744455 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -572.522739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.522739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.631602 (E_RNA) where: Base-Base interactions energy: -416.429 where: short stacking energy: -158.153 Base-Backbone interact. energy: -0.239 local terms energy: -156.233447 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -558.964458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.964458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.454466 (E_RNA) where: Base-Base interactions energy: -408.900 where: short stacking energy: -157.021 Base-Backbone interact. energy: -0.488 local terms energy: -150.065997 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -544.163551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.163551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.715907 (E_RNA) where: Base-Base interactions energy: -407.421 where: short stacking energy: -156.321 Base-Backbone interact. energy: -0.026 local terms energy: -137.268700 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -555.408235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.408235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.669569 (E_RNA) where: Base-Base interactions energy: -405.760 where: short stacking energy: -157.095 Base-Backbone interact. energy: -0.013 local terms energy: -149.896102 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -50.952 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: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -542.893098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.893098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.610328 (E_RNA) where: Base-Base interactions energy: -397.213 where: short stacking energy: -148.836 Base-Backbone interact. energy: -0.002 local terms energy: -146.397821 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -476.558039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.558039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.333961 (E_RNA) where: Base-Base interactions energy: -366.469 where: short stacking energy: -133.595 Base-Backbone interact. energy: 0.908 local terms energy: -113.455820 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -590.025254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.025254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.356198 (E_RNA) where: Base-Base interactions energy: -420.847 where: short stacking energy: -163.565 Base-Backbone interact. energy: -0.002 local terms energy: -169.507081 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -583.173222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.173222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.578511 (E_RNA) where: Base-Base interactions energy: -425.330 where: short stacking energy: -165.125 Base-Backbone interact. energy: -0.044 local terms energy: -158.204598 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -581.388271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.388271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.825014 (E_RNA) where: Base-Base interactions energy: -417.300 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.002 local terms energy: -164.522487 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -563.293116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.293116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.613152 (E_RNA) where: Base-Base interactions energy: -415.784 where: short stacking energy: -159.462 Base-Backbone interact. energy: -0.003 local terms energy: -147.826402 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -48.140 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: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -569.122724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.122724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.503712 (E_RNA) where: Base-Base interactions energy: -406.177 where: short stacking energy: -155.769 Base-Backbone interact. energy: 0.650 local terms energy: -164.384248 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.381 (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: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -577.363812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.363812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.599344 (E_RNA) where: Base-Base interactions energy: -415.271 where: short stacking energy: -159.602 Base-Backbone interact. energy: -0.289 local terms energy: -162.039097 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -542.702255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.702255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.822260 (E_RNA) where: Base-Base interactions energy: -400.187 where: short stacking energy: -151.362 Base-Backbone interact. energy: -0.016 local terms energy: -142.619132 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -48.468 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: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -552.662530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.662530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.035189 (E_RNA) where: Base-Base interactions energy: -406.099 where: short stacking energy: -153.234 Base-Backbone interact. energy: -0.001 local terms energy: -146.935569 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -475.298950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.298950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.184577 (E_RNA) where: Base-Base interactions energy: -349.795 where: short stacking energy: -136.050 Base-Backbone interact. energy: 3.734 local terms energy: -132.124304 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -528.559857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.559857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.069735 (E_RNA) where: Base-Base interactions energy: -380.412 where: short stacking energy: -137.106 Base-Backbone interact. energy: -0.021 local terms energy: -148.636440 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -594.200790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.200790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.330029 (E_RNA) where: Base-Base interactions energy: -434.033 where: short stacking energy: -169.707 Base-Backbone interact. energy: -0.004 local terms energy: -160.293609 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -50.976 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: 227 Temperature: 0.950000 Total energy: -584.560067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.560067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.224425 (E_RNA) where: Base-Base interactions energy: -424.429 where: short stacking energy: -165.762 Base-Backbone interact. energy: -0.001 local terms energy: -160.794693 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -50.142 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: 227 Temperature: 1.000000 Total energy: -579.032491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.032491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.203697 (E_RNA) where: Base-Base interactions energy: -425.592 where: short stacking energy: -169.409 Base-Backbone interact. energy: -0.000 local terms energy: -153.611474 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -48.180 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: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -563.521345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.521345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.073615 (E_RNA) where: Base-Base interactions energy: -408.325 where: short stacking energy: -157.634 Base-Backbone interact. energy: 1.137 local terms energy: -156.885937 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -49.814 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: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -562.284132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.284132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.681585 (E_RNA) where: Base-Base interactions energy: -398.108 where: short stacking energy: -148.758 Base-Backbone interact. energy: -0.017 local terms energy: -164.556997 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -558.172690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.172690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.657324 (E_RNA) where: Base-Base interactions energy: -415.497 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.006 local terms energy: -143.154209 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -46.831 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: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -542.238753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.238753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.402301 (E_RNA) where: Base-Base interactions energy: -403.672 where: short stacking energy: -163.514 Base-Backbone interact. energy: -0.025 local terms energy: -138.706173 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -47.751 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: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -540.624432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.624432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.869989 (E_RNA) where: Base-Base interactions energy: -396.562 where: short stacking energy: -151.292 Base-Backbone interact. energy: -0.008 local terms energy: -144.299490 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -49.329 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: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -486.683772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.683772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.010011 (E_RNA) where: Base-Base interactions energy: -356.440 where: short stacking energy: -130.581 Base-Backbone interact. energy: -0.063 local terms energy: -131.506636 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -528.432535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.432535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.631781 (E_RNA) where: Base-Base interactions energy: -405.176 where: short stacking energy: -157.951 Base-Backbone interact. energy: -0.001 local terms energy: -123.454830 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -12.442 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -48.173 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: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -592.125685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.125685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.408359 (E_RNA) where: Base-Base interactions energy: -429.505 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.013 local terms energy: -162.889732 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -584.399360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.399360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.523245 (E_RNA) where: Base-Base interactions energy: -426.018 where: short stacking energy: -164.427 Base-Backbone interact. energy: -0.000 local terms energy: -158.504739 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -583.091211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.091211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.342675 (E_RNA) where: Base-Base interactions energy: -425.819 where: short stacking energy: -162.825 Base-Backbone interact. energy: -0.001 local terms energy: -157.523126 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -49.941 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: 228 Temperature: 1.050000 Total energy: -562.901455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.901455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.291661 (E_RNA) where: Base-Base interactions energy: -415.640 where: short stacking energy: -156.936 Base-Backbone interact. energy: -0.046 local terms energy: -147.605455 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -50.835 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: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -568.818775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.818775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.248414 (E_RNA) where: Base-Base interactions energy: -419.075 where: short stacking energy: -167.117 Base-Backbone interact. energy: -0.001 local terms energy: -150.173024 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -559.978668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.978668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.243758 (E_RNA) where: Base-Base interactions energy: -408.719 where: short stacking energy: -155.547 Base-Backbone interact. energy: -0.018 local terms energy: -151.507015 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -545.176892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.176892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.543746 (E_RNA) where: Base-Base interactions energy: -405.290 where: short stacking energy: -159.083 Base-Backbone interact. energy: -0.009 local terms energy: -140.244671 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -528.299260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.299260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.968423 (E_RNA) where: Base-Base interactions energy: -390.529 where: short stacking energy: -149.078 Base-Backbone interact. energy: 0.405 local terms energy: -138.844647 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -45.154 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: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -533.951961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.951961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.519396 (E_RNA) where: Base-Base interactions energy: -400.535 where: short stacking energy: -153.137 Base-Backbone interact. energy: -0.003 local terms energy: -133.981077 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -49.028 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: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -472.793324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.793324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.491715 (E_RNA) where: Base-Base interactions energy: -340.414 where: short stacking energy: -126.735 Base-Backbone interact. energy: -0.843 local terms energy: -133.235378 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -38.878 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: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -600.552160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.552160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.977641 (E_RNA) where: Base-Base interactions energy: -429.002 where: short stacking energy: -166.566 Base-Backbone interact. energy: -0.000 local terms energy: -171.975519 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -52.987 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -590.068758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.068758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.332415 (E_RNA) where: Base-Base interactions energy: -415.893 where: short stacking energy: -157.266 Base-Backbone interact. energy: -0.003 local terms energy: -174.436894 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -582.592949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.592949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.821818 (E_RNA) where: Base-Base interactions energy: -424.203 where: short stacking energy: -161.555 Base-Backbone interact. energy: -0.001 local terms energy: -158.617788 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -567.179571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.179571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.424617 (E_RNA) where: Base-Base interactions energy: -409.217 where: short stacking energy: -157.262 Base-Backbone interact. energy: -0.080 local terms energy: -158.370829 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -557.468933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.468933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.637342 (E_RNA) where: Base-Base interactions energy: -413.222 where: short stacking energy: -158.374 Base-Backbone interact. energy: -0.000 local terms energy: -146.158544 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.743 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -549.520369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.520369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.853575 (E_RNA) where: Base-Base interactions energy: -407.621 where: short stacking energy: -160.066 Base-Backbone interact. energy: -0.180 local terms energy: -142.053111 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -549.016432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.016432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.439052 (E_RNA) where: Base-Base interactions energy: -403.620 where: short stacking energy: -154.341 Base-Backbone interact. energy: -0.001 local terms energy: -145.818309 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -554.349366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.349366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.563220 (E_RNA) where: Base-Base interactions energy: -402.022 where: short stacking energy: -156.189 Base-Backbone interact. energy: -0.030 local terms energy: -152.511260 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -47.872 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: 229 Temperature: 1.300000 Total energy: -526.415686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.415686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.632896 (E_RNA) where: Base-Base interactions energy: -387.229 where: short stacking energy: -143.754 Base-Backbone interact. energy: -0.002 local terms energy: -139.402149 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -472.479211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.479211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.582039 (E_RNA) where: Base-Base interactions energy: -346.590 where: short stacking energy: -131.122 Base-Backbone interact. energy: 1.995 local terms energy: -128.987155 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -589.036513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.036513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.459264 (E_RNA) where: Base-Base interactions energy: -425.009 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.002 local terms energy: -164.447765 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -580.017212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.017212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.525220 (E_RNA) where: Base-Base interactions energy: -413.507 where: short stacking energy: -160.583 Base-Backbone interact. energy: -0.002 local terms energy: -167.016632 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -51.470 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: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -580.630152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.630152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.749755 (E_RNA) where: Base-Base interactions energy: -419.924 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.047 local terms energy: -160.779379 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -48.377 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: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -577.331351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.331351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.594464 (E_RNA) where: Base-Base interactions energy: -413.703 where: short stacking energy: -158.210 Base-Backbone interact. energy: -0.269 local terms energy: -163.621639 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -46.086 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -564.074437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.074437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.481710 (E_RNA) where: Base-Base interactions energy: -405.359 where: short stacking energy: -154.299 Base-Backbone interact. energy: -0.041 local terms energy: -159.081262 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -49.363 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: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -558.736909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.736909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.976608 (E_RNA) where: Base-Base interactions energy: -410.099 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.007 local terms energy: -150.571638 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -561.991359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.991359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.787045 (E_RNA) where: Base-Base interactions energy: -403.901 where: short stacking energy: -160.116 Base-Backbone interact. energy: -0.134 local terms energy: -158.752296 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -48.622 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: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -558.636175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.636175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.721654 (E_RNA) where: Base-Base interactions energy: -405.593 where: short stacking energy: -153.923 Base-Backbone interact. energy: -0.010 local terms energy: -153.118003 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -47.074 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: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -528.634966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.634966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.827621 (E_RNA) where: Base-Base interactions energy: -377.447 where: short stacking energy: -143.537 Base-Backbone interact. energy: -0.002 local terms energy: -152.378931 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -49.790 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: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -457.494312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.494312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.948336 (E_RNA) where: Base-Base interactions energy: -338.143 where: short stacking energy: -120.314 Base-Backbone interact. energy: -0.251 local terms energy: -120.553848 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -593.082342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.082342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.237540 (E_RNA) where: Base-Base interactions energy: -427.546 where: short stacking energy: -166.807 Base-Backbone interact. energy: -0.048 local terms energy: -165.643519 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -51.348 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: 231 Temperature: 0.950000 Total energy: -589.236474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.236474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.392827 (E_RNA) where: Base-Base interactions energy: -426.875 where: short stacking energy: -169.904 Base-Backbone interact. energy: -0.001 local terms energy: -162.517698 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -572.835034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.835034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.935653 (E_RNA) where: Base-Base interactions energy: -414.372 where: short stacking energy: -160.158 Base-Backbone interact. energy: 0.535 local terms energy: -159.098331 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -569.604464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.604464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.995193 (E_RNA) where: Base-Base interactions energy: -415.243 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.001 local terms energy: -154.751827 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -563.631570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.631570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.927336 (E_RNA) where: Base-Base interactions energy: -408.185 where: short stacking energy: -162.666 Base-Backbone interact. energy: -0.000 local terms energy: -155.742488 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -559.461315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.461315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.217877 (E_RNA) where: Base-Base interactions energy: -415.652 where: short stacking energy: -162.949 Base-Backbone interact. energy: -0.143 local terms energy: -144.892731 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -558.901688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.901688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.651393 (E_RNA) where: Base-Base interactions energy: -407.786 where: short stacking energy: -157.624 Base-Backbone interact. energy: -0.071 local terms energy: -151.794437 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -544.544072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.544072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.651161 (E_RNA) where: Base-Base interactions energy: -396.148 where: short stacking energy: -152.578 Base-Backbone interact. energy: -1.212 local terms energy: -147.291288 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -544.714072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.714072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.948085 (E_RNA) where: Base-Base interactions energy: -405.010 where: short stacking energy: -154.176 Base-Backbone interact. energy: 0.072 local terms energy: -140.009822 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -472.479246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.479246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.988536 (E_RNA) where: Base-Base interactions energy: -358.419 where: short stacking energy: -129.825 Base-Backbone interact. energy: 0.533 local terms energy: -117.102362 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -596.637627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.637627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.795308 (E_RNA) where: Base-Base interactions energy: -436.112 where: short stacking energy: -169.659 Base-Backbone interact. energy: -0.001 local terms energy: -160.682654 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -586.328904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.328904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.852117 (E_RNA) where: Base-Base interactions energy: -425.071 where: short stacking energy: -168.582 Base-Backbone interact. energy: -0.002 local terms energy: -161.779711 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -51.649 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: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -580.389530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.389530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.490456 (E_RNA) where: Base-Base interactions energy: -415.575 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.042 local terms energy: -164.873173 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -52.920 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -575.662841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.662841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.048784 (E_RNA) where: Base-Base interactions energy: -417.132 where: short stacking energy: -162.901 Base-Backbone interact. energy: 0.486 local terms energy: -161.807556 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.405 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -568.786581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.786581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.068405 (E_RNA) where: Base-Base interactions energy: -412.587 where: short stacking energy: -160.003 Base-Backbone interact. energy: -0.008 local terms energy: -156.604740 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -557.649237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.649237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.316199 (E_RNA) where: Base-Base interactions energy: -405.416 where: short stacking energy: -152.849 Base-Backbone interact. energy: -0.002 local terms energy: -152.898336 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -551.757648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.757648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.431092 (E_RNA) where: Base-Base interactions energy: -398.949 where: short stacking energy: -156.815 Base-Backbone interact. energy: 0.502 local terms energy: -153.983699 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -550.848816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.848816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.205872 (E_RNA) where: Base-Base interactions energy: -404.916 where: short stacking energy: -153.589 Base-Backbone interact. energy: -0.158 local terms energy: -146.131512 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -49.908 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: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -478.639547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.639547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.892090 (E_RNA) where: Base-Base interactions energy: -355.033 where: short stacking energy: -129.154 Base-Backbone interact. energy: 0.247 local terms energy: -124.105722 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -39.344 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: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -521.123720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.123720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.544062 (E_RNA) where: Base-Base interactions energy: -383.180 where: short stacking energy: -147.132 Base-Backbone interact. energy: -0.004 local terms energy: -138.359991 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -593.385394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.385394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.467278 (E_RNA) where: Base-Base interactions energy: -428.640 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.000 local terms energy: -164.826947 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -52.099 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: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -582.598004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.598004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.688727 (E_RNA) where: Base-Base interactions energy: -427.936 where: short stacking energy: -162.222 Base-Backbone interact. energy: -0.001 local terms energy: -155.679121 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -583.769081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.769081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.119243 (E_RNA) where: Base-Base interactions energy: -415.926 where: short stacking energy: -162.845 Base-Backbone interact. energy: -0.000 local terms energy: -168.193118 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -572.461983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.461983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.720100 (E_RNA) where: Base-Base interactions energy: -418.026 where: short stacking energy: -166.585 Base-Backbone interact. energy: -0.002 local terms energy: -154.692072 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -565.544432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.544432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.741354 (E_RNA) where: Base-Base interactions energy: -406.728 where: short stacking energy: -153.656 Base-Backbone interact. energy: -0.001 local terms energy: -159.475766 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -556.766427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.766427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.144108 (E_RNA) where: Base-Base interactions energy: -410.732 where: short stacking energy: -150.744 Base-Backbone interact. energy: -0.003 local terms energy: -146.408757 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -558.230903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.230903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.527516 (E_RNA) where: Base-Base interactions energy: -402.800 where: short stacking energy: -149.717 Base-Backbone interact. energy: -0.000 local terms energy: -155.727188 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -551.766009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.766009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.892107 (E_RNA) where: Base-Base interactions energy: -402.557 where: short stacking energy: -156.584 Base-Backbone interact. energy: -0.001 local terms energy: -149.334534 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -48.430 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: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -480.528176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.528176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.181108 (E_RNA) where: Base-Base interactions energy: -359.967 where: short stacking energy: -135.256 Base-Backbone interact. energy: 0.299 local terms energy: -121.513759 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -520.881409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.881409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.073137 (E_RNA) where: Base-Base interactions energy: -393.674 where: short stacking energy: -143.947 Base-Backbone interact. energy: -0.008 local terms energy: -127.391224 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -48.181 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: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -588.395832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.395832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.708932 (E_RNA) where: Base-Base interactions energy: -422.695 where: short stacking energy: -164.660 Base-Backbone interact. energy: -0.001 local terms energy: -166.548361 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -585.486629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.486629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.513599 (E_RNA) where: Base-Base interactions energy: -427.610 where: short stacking energy: -165.838 Base-Backbone interact. energy: -0.001 local terms energy: -157.902954 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -572.181113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.181113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.864704 (E_RNA) where: Base-Base interactions energy: -416.578 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.004 local terms energy: -156.282205 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -51.817 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: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -569.929115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.929115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.488529 (E_RNA) where: Base-Base interactions energy: -408.759 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.004 local terms energy: -161.724937 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -566.415101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.415101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.183864 (E_RNA) where: Base-Base interactions energy: -414.286 where: short stacking energy: -156.431 Base-Backbone interact. energy: -0.212 local terms energy: -152.686265 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -546.168967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.168967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.225164 (E_RNA) where: Base-Base interactions energy: -408.285 where: short stacking energy: -154.874 Base-Backbone interact. energy: -0.002 local terms energy: -138.796904 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -551.677940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.677940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.882403 (E_RNA) where: Base-Base interactions energy: -400.145 where: short stacking energy: -148.671 Base-Backbone interact. energy: -0.001 local terms energy: -151.735836 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -532.978781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.978781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.976343 (E_RNA) where: Base-Base interactions energy: -395.629 where: short stacking energy: -151.394 Base-Backbone interact. energy: 1.935 local terms energy: -140.282735 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -546.828721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.828721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.536249 (E_RNA) where: Base-Base interactions energy: -396.188 where: short stacking energy: -152.096 Base-Backbone interact. energy: -0.282 local terms energy: -151.527681 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -477.714664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.714664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.348368 (E_RNA) where: Base-Base interactions energy: -370.481 where: short stacking energy: -137.868 Base-Backbone interact. energy: 0.426 local terms energy: -108.690660 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -603.684330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.684330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.909591 (E_RNA) where: Base-Base interactions energy: -431.471 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.000 local terms energy: -172.438291 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -584.320991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.320991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.564432 (E_RNA) where: Base-Base interactions energy: -421.982 where: short stacking energy: -161.252 Base-Backbone interact. energy: -0.008 local terms energy: -162.574735 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -574.358530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.358530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.604609 (E_RNA) where: Base-Base interactions energy: -411.189 where: short stacking energy: -153.829 Base-Backbone interact. energy: -0.000 local terms energy: -163.781792 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -567.771462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.771462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.033922 (E_RNA) where: Base-Base interactions energy: -407.491 where: short stacking energy: -156.164 Base-Backbone interact. energy: -0.001 local terms energy: -160.542105 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -567.360923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.360923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.765064 (E_RNA) where: Base-Base interactions energy: -416.428 where: short stacking energy: -161.218 Base-Backbone interact. energy: -0.003 local terms energy: -151.334686 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -565.795234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.795234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.624122 (E_RNA) where: Base-Base interactions energy: -414.024 where: short stacking energy: -167.619 Base-Backbone interact. energy: -0.002 local terms energy: -152.597744 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -48.572 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: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -542.136505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.136505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.568562 (E_RNA) where: Base-Base interactions energy: -404.956 where: short stacking energy: -154.751 Base-Backbone interact. energy: -0.519 local terms energy: -137.340633 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -540.756597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.756597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.120748 (E_RNA) where: Base-Base interactions energy: -392.867 where: short stacking energy: -151.194 Base-Backbone interact. energy: -0.002 local terms energy: -148.251988 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -48.581 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: 235 Temperature: 1.300000 Total energy: -540.143625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.143625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.607078 (E_RNA) where: Base-Base interactions energy: -396.487 where: short stacking energy: -154.205 Base-Backbone interact. energy: -0.002 local terms energy: -144.118145 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -49.612 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: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -475.851397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.851397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.521123 (E_RNA) where: Base-Base interactions energy: -345.610 where: short stacking energy: -124.329 Base-Backbone interact. energy: 0.287 local terms energy: -132.198778 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -40.932 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -593.211132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.211132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.705072 (E_RNA) where: Base-Base interactions energy: -432.746 where: short stacking energy: -168.186 Base-Backbone interact. energy: -0.002 local terms energy: -161.663787 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -589.022425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.022425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.428371 (E_RNA) where: Base-Base interactions energy: -416.126 where: short stacking energy: -164.054 Base-Backbone interact. energy: -0.156 local terms energy: -173.201756 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -580.000279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.000279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.100002 (E_RNA) where: Base-Base interactions energy: -422.182 where: short stacking energy: -168.569 Base-Backbone interact. energy: -0.001 local terms energy: -157.916880 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -582.515922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.515922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.005708 (E_RNA) where: Base-Base interactions energy: -427.113 where: short stacking energy: -166.437 Base-Backbone interact. energy: -0.008 local terms energy: -155.884607 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -51.485 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: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -568.021043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.021043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.770237 (E_RNA) where: Base-Base interactions energy: -414.202 where: short stacking energy: -161.891 Base-Backbone interact. energy: -0.414 local terms energy: -154.313818 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -557.996248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.996248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.395411 (E_RNA) where: Base-Base interactions energy: -403.526 where: short stacking energy: -152.115 Base-Backbone interact. energy: -0.000 local terms energy: -154.869609 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -48.582 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: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -548.241420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.241420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.581507 (E_RNA) where: Base-Base interactions energy: -409.607 where: short stacking energy: -157.359 Base-Backbone interact. energy: -0.002 local terms energy: -138.972222 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -11.895 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -49.289 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: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -537.031193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.031193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.548146 (E_RNA) where: Base-Base interactions energy: -385.429 where: short stacking energy: -149.427 Base-Backbone interact. energy: -0.011 local terms energy: -152.120817 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -539.437588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.437588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.944739 (E_RNA) where: Base-Base interactions energy: -396.891 where: short stacking energy: -155.177 Base-Backbone interact. energy: -0.002 local terms energy: -143.945926 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -452.794369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.794369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.126151 (E_RNA) where: Base-Base interactions energy: -328.613 where: short stacking energy: -129.035 Base-Backbone interact. energy: -0.011 local terms energy: -127.502235 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -593.330921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.330921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.481959 (E_RNA) where: Base-Base interactions energy: -431.378 where: short stacking energy: -166.136 Base-Backbone interact. energy: -0.005 local terms energy: -163.290313 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -52.440 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -584.955179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.955179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.248014 (E_RNA) where: Base-Base interactions energy: -425.590 where: short stacking energy: -164.890 Base-Backbone interact. energy: -0.001 local terms energy: -159.657202 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -49.686 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: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -574.067062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.067062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.135488 (E_RNA) where: Base-Base interactions energy: -416.997 where: short stacking energy: -156.256 Base-Backbone interact. energy: -0.004 local terms energy: -157.133794 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -564.506923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.506923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.686899 (E_RNA) where: Base-Base interactions energy: -408.029 where: short stacking energy: -161.252 Base-Backbone interact. energy: -0.212 local terms energy: -156.591593 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -562.931371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.931371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.224251 (E_RNA) where: Base-Base interactions energy: -414.506 where: short stacking energy: -162.336 Base-Backbone interact. energy: -0.002 local terms energy: -148.716244 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -551.107022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.107022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.504317 (E_RNA) where: Base-Base interactions energy: -403.185 where: short stacking energy: -154.531 Base-Backbone interact. energy: -0.005 local terms energy: -148.313883 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -567.506702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.506702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.164445 (E_RNA) where: Base-Base interactions energy: -423.824 where: short stacking energy: -165.926 Base-Backbone interact. energy: -0.241 local terms energy: -144.099666 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -534.749893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.749893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.489850 (E_RNA) where: Base-Base interactions energy: -402.476 where: short stacking energy: -158.876 Base-Backbone interact. energy: -0.004 local terms energy: -133.009886 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -46.465 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: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -549.205420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.205420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.566187 (E_RNA) where: Base-Base interactions energy: -405.610 where: short stacking energy: -158.515 Base-Backbone interact. energy: -0.003 local terms energy: -144.585572 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -488.008681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.008681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.883899 (E_RNA) where: Base-Base interactions energy: -347.817 where: short stacking energy: -128.298 Base-Backbone interact. energy: 1.837 local terms energy: -142.904057 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -594.087963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.087963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.636666 (E_RNA) where: Base-Base interactions energy: -429.252 where: short stacking energy: -170.802 Base-Backbone interact. energy: -0.000 local terms energy: -165.917817 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -588.268883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.268883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.439550 (E_RNA) where: Base-Base interactions energy: -423.594 where: short stacking energy: -161.495 Base-Backbone interact. energy: 0.348 local terms energy: -165.193620 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -49.530 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: 238 Temperature: 1.000000 Total energy: -579.039446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.039446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.588814 (E_RNA) where: Base-Base interactions energy: -421.598 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.239 local terms energy: -157.752249 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -571.675734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.675734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.166404 (E_RNA) where: Base-Base interactions energy: -421.871 where: short stacking energy: -160.335 Base-Backbone interact. energy: -0.002 local terms energy: -150.294125 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -49.241 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: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -562.483460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.483460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.749997 (E_RNA) where: Base-Base interactions energy: -415.053 where: short stacking energy: -158.007 Base-Backbone interact. energy: -0.001 local terms energy: -147.696215 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -48.988 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: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -570.268599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.268599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.839675 (E_RNA) where: Base-Base interactions energy: -411.799 where: short stacking energy: -158.492 Base-Backbone interact. energy: -0.002 local terms energy: -159.039505 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -546.129338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.129338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.912028 (E_RNA) where: Base-Base interactions energy: -407.974 where: short stacking energy: -162.262 Base-Backbone interact. energy: -0.001 local terms energy: -138.936744 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -542.454894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.454894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.050503 (E_RNA) where: Base-Base interactions energy: -404.798 where: short stacking energy: -160.317 Base-Backbone interact. energy: -0.280 local terms energy: -137.972918 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -10.934 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -528.232804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.232804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.771470 (E_RNA) where: Base-Base interactions energy: -392.527 where: short stacking energy: -154.150 Base-Backbone interact. energy: -0.165 local terms energy: -140.183289 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.104 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -482.174116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.174116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.910329 (E_RNA) where: Base-Base interactions energy: -344.660 where: short stacking energy: -123.942 Base-Backbone interact. energy: 0.275 local terms energy: -138.525603 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -35.642 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: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -588.845019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.845019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.896221 (E_RNA) where: Base-Base interactions energy: -422.673 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.122 local terms energy: -166.341426 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -585.494074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.494074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.663628 (E_RNA) where: Base-Base interactions energy: -425.303 where: short stacking energy: -165.594 Base-Backbone interact. energy: -0.010 local terms energy: -160.350721 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -582.861744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.861744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.075517 (E_RNA) where: Base-Base interactions energy: -417.416 where: short stacking energy: -158.634 Base-Backbone interact. energy: -0.156 local terms energy: -165.503485 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -47.844 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: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -573.116815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.116815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.620178 (E_RNA) where: Base-Base interactions energy: -413.632 where: short stacking energy: -164.410 Base-Backbone interact. energy: -0.000 local terms energy: -159.987385 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -559.186981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.186981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.427156 (E_RNA) where: Base-Base interactions energy: -404.124 where: short stacking energy: -158.993 Base-Backbone interact. energy: -0.002 local terms energy: -155.301234 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -48.431 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: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -566.164938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.164938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.359028 (E_RNA) where: Base-Base interactions energy: -412.258 where: short stacking energy: -159.797 Base-Backbone interact. energy: -0.001 local terms energy: -154.099766 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -553.311853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.311853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.662802 (E_RNA) where: Base-Base interactions energy: -407.657 where: short stacking energy: -158.373 Base-Backbone interact. energy: -0.001 local terms energy: -146.005540 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -48.806 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: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -540.831923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.831923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.262920 (E_RNA) where: Base-Base interactions energy: -402.664 where: short stacking energy: -153.655 Base-Backbone interact. energy: -0.001 local terms energy: -139.396182 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -541.516568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.516568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.000015 (E_RNA) where: Base-Base interactions energy: -392.935 where: short stacking energy: -149.508 Base-Backbone interact. energy: -0.002 local terms energy: -149.062693 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -459.491987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.491987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.785000 (E_RNA) where: Base-Base interactions energy: -329.231 where: short stacking energy: -121.438 Base-Backbone interact. energy: 1.200 local terms energy: -133.754124 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -590.782319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.782319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.865714 (E_RNA) where: Base-Base interactions energy: -427.605 where: short stacking energy: -165.648 Base-Backbone interact. energy: -0.001 local terms energy: -163.259481 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -588.620465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.620465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.846997 (E_RNA) where: Base-Base interactions energy: -426.380 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.001 local terms energy: -163.575497 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -580.945049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.945049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.443365 (E_RNA) where: Base-Base interactions energy: -417.490 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.000 local terms energy: -163.952720 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -51.115 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: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -565.852607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.852607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.158186 (E_RNA) where: Base-Base interactions energy: -413.097 where: short stacking energy: -157.846 Base-Backbone interact. energy: -0.001 local terms energy: -153.059805 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -49.494 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: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -565.255274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.255274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.502426 (E_RNA) where: Base-Base interactions energy: -411.911 where: short stacking energy: -161.441 Base-Backbone interact. energy: -0.001 local terms energy: -153.591230 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -50.177 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: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -546.157983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.157983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.537677 (E_RNA) where: Base-Base interactions energy: -398.369 where: short stacking energy: -158.482 Base-Backbone interact. energy: -0.002 local terms energy: -148.166632 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -540.652850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.652850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.853746 (E_RNA) where: Base-Base interactions energy: -393.232 where: short stacking energy: -154.793 Base-Backbone interact. energy: -0.015 local terms energy: -148.806441 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -543.127953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.127953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.718016 (E_RNA) where: Base-Base interactions energy: -400.221 where: short stacking energy: -158.419 Base-Backbone interact. energy: -0.001 local terms energy: -143.496544 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -44.651 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -537.106853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.106853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.357355 (E_RNA) where: Base-Base interactions energy: -396.034 where: short stacking energy: -155.618 Base-Backbone interact. energy: -0.001 local terms energy: -141.322624 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -47.803 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: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -453.199813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.199813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.580553 (E_RNA) where: Base-Base interactions energy: -336.467 where: short stacking energy: -124.203 Base-Backbone interact. energy: -0.284 local terms energy: -120.829343 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: 4.381 (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: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -588.708750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.708750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.898286 (E_RNA) where: Base-Base interactions energy: -430.113 where: short stacking energy: -164.064 Base-Backbone interact. energy: -0.012 local terms energy: -158.773087 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -51.719 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: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -592.434232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.434232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.665727 (E_RNA) where: Base-Base interactions energy: -432.978 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.001 local terms energy: -159.686675 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -49.814 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: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -580.533662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.533662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.130864 (E_RNA) where: Base-Base interactions energy: -419.333 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.002 local terms energy: -162.602963 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -577.760552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.760552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.944458 (E_RNA) where: Base-Base interactions energy: -417.592 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.005 local terms energy: -160.347057 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -573.448177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.448177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.592838 (E_RNA) where: Base-Base interactions energy: -423.699 where: short stacking energy: -164.216 Base-Backbone interact. energy: -0.001 local terms energy: -149.892206 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -48.450 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: 241 Temperature: 1.150000 Total energy: -553.417242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.417242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.741162 (E_RNA) where: Base-Base interactions energy: -412.885 where: short stacking energy: -155.495 Base-Backbone interact. energy: -0.006 local terms energy: -141.311930 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -561.667564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.667564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.182688 (E_RNA) where: Base-Base interactions energy: -422.688 where: short stacking energy: -164.748 Base-Backbone interact. energy: -0.002 local terms energy: -139.492932 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -47.246 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: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -544.278697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.278697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.663074 (E_RNA) where: Base-Base interactions energy: -404.847 where: short stacking energy: -156.561 Base-Backbone interact. energy: -0.001 local terms energy: -139.815693 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -528.206776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.206776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.402408 (E_RNA) where: Base-Base interactions energy: -377.113 where: short stacking energy: -140.719 Base-Backbone interact. energy: -0.014 local terms energy: -151.275516 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -44.294 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: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -473.915557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.915557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.584465 (E_RNA) where: Base-Base interactions energy: -348.820 where: short stacking energy: -129.905 Base-Backbone interact. energy: -0.353 local terms energy: -128.411051 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -592.856757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.856757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.008678 (E_RNA) where: Base-Base interactions energy: -426.394 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.000 local terms energy: -166.614670 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -50.740 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: 242 Temperature: 0.950000 Total energy: -587.739287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.739287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.083431 (E_RNA) where: Base-Base interactions energy: -429.031 where: short stacking energy: -166.819 Base-Backbone interact. energy: -0.001 local terms energy: -159.051561 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -577.802573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.802573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.979200 (E_RNA) where: Base-Base interactions energy: -415.498 where: short stacking energy: -157.833 Base-Backbone interact. energy: -0.003 local terms energy: -162.477682 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -570.347306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.347306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.693527 (E_RNA) where: Base-Base interactions energy: -418.143 where: short stacking energy: -167.149 Base-Backbone interact. energy: -0.176 local terms energy: -154.157205 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -570.009254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.009254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.348007 (E_RNA) where: Base-Base interactions energy: -416.944 where: short stacking energy: -158.239 Base-Backbone interact. energy: -0.040 local terms energy: -153.363955 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -50.148 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: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -562.369736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.369736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.012195 (E_RNA) where: Base-Base interactions energy: -406.560 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.001 local terms energy: -156.451031 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -563.042988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.042988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.225097 (E_RNA) where: Base-Base interactions energy: -411.040 where: short stacking energy: -157.589 Base-Backbone interact. energy: -0.001 local terms energy: -152.184526 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -544.815479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.815479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.427744 (E_RNA) where: Base-Base interactions energy: -396.071 where: short stacking energy: -150.625 Base-Backbone interact. energy: -0.001 local terms energy: -149.355872 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -50.011 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: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -535.506027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.506027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.053830 (E_RNA) where: Base-Base interactions energy: -404.695 where: short stacking energy: -154.900 Base-Backbone interact. energy: -0.043 local terms energy: -131.315909 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -8.228 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -49.541 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: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -471.259471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.259471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.245973 (E_RNA) where: Base-Base interactions energy: -342.561 where: short stacking energy: -131.831 Base-Backbone interact. energy: 2.204 local terms energy: -133.888691 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -35.212 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: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -594.669137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.669137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.857185 (E_RNA) where: Base-Base interactions energy: -424.761 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.279 local terms energy: -169.816764 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -50.111 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: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -588.395749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.395749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.587438 (E_RNA) where: Base-Base interactions energy: -419.928 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.001 local terms energy: -168.658451 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -48.644 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: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -569.355756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.355756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.933044 (E_RNA) where: Base-Base interactions energy: -413.853 where: short stacking energy: -158.279 Base-Backbone interact. energy: -0.292 local terms energy: -155.788054 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -48.112 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: 243 Temperature: 1.050000 Total energy: -576.095539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.095539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.256149 (E_RNA) where: Base-Base interactions energy: -417.418 where: short stacking energy: -164.983 Base-Backbone interact. energy: -0.000 local terms energy: -159.756392 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -561.216445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.216445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.723113 (E_RNA) where: Base-Base interactions energy: -410.730 where: short stacking energy: -157.666 Base-Backbone interact. energy: -0.137 local terms energy: -150.953145 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -552.489374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.489374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.898436 (E_RNA) where: Base-Base interactions energy: -403.885 where: short stacking energy: -152.297 Base-Backbone interact. energy: -0.003 local terms energy: -149.010730 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -551.063395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.063395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.370020 (E_RNA) where: Base-Base interactions energy: -407.974 where: short stacking energy: -159.990 Base-Backbone interact. energy: -0.002 local terms energy: -143.393838 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -49.804 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: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -546.377534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.377534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.947338 (E_RNA) where: Base-Base interactions energy: -397.194 where: short stacking energy: -154.974 Base-Backbone interact. energy: -0.001 local terms energy: -149.752745 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -48.415 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: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -536.722354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.722354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.096720 (E_RNA) where: Base-Base interactions energy: -392.792 where: short stacking energy: -151.557 Base-Backbone interact. energy: -0.167 local terms energy: -144.137900 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -473.771161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.771161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.914648 (E_RNA) where: Base-Base interactions energy: -346.049 where: short stacking energy: -122.731 Base-Backbone interact. energy: -0.054 local terms energy: -128.812296 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -37.006 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: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -592.736649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.736649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.202562 (E_RNA) where: Base-Base interactions energy: -423.959 where: short stacking energy: -163.527 Base-Backbone interact. energy: -0.000 local terms energy: -169.243660 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -603.311215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.311215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.527065 (E_RNA) where: Base-Base interactions energy: -437.171 where: short stacking energy: -171.119 Base-Backbone interact. energy: -0.000 local terms energy: -166.355445 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -581.172127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.172127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.192776 (E_RNA) where: Base-Base interactions energy: -415.169 where: short stacking energy: -159.657 Base-Backbone interact. energy: -0.001 local terms energy: -166.022647 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -559.959355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.959355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.326689 (E_RNA) where: Base-Base interactions energy: -412.043 where: short stacking energy: -155.393 Base-Backbone interact. energy: -0.005 local terms energy: -148.278947 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -50.138 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: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -564.175482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.175482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.674738 (E_RNA) where: Base-Base interactions energy: -417.296 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.001 local terms energy: -147.377683 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -49.621 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: 244 Temperature: 1.150000 Total energy: -558.000019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.000019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.425766 (E_RNA) where: Base-Base interactions energy: -405.039 where: short stacking energy: -152.053 Base-Backbone interact. energy: -0.012 local terms energy: -153.375057 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -557.773728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.773728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.972847 (E_RNA) where: Base-Base interactions energy: -407.527 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.042 local terms energy: -150.404568 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -49.349 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: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -543.073729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.073729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.488461 (E_RNA) where: Base-Base interactions energy: -409.019 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.005 local terms energy: -134.464316 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -47.008 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: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -529.638960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.638960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.086690 (E_RNA) where: Base-Base interactions energy: -393.564 where: short stacking energy: -148.961 Base-Backbone interact. energy: -0.006 local terms energy: -136.516719 where: bonds (distance) C4'-P energy: -11.877 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -47.551 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: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -461.446204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.446204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.310284 (E_RNA) where: Base-Base interactions energy: -335.595 where: short stacking energy: -122.977 Base-Backbone interact. energy: 2.476 local terms energy: -132.191760 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 3.864 (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: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -598.152302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.152302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.317271 (E_RNA) where: Base-Base interactions energy: -432.598 where: short stacking energy: -172.616 Base-Backbone interact. energy: -0.001 local terms energy: -165.717952 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -584.005476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.005476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.145679 (E_RNA) where: Base-Base interactions energy: -430.708 where: short stacking energy: -166.187 Base-Backbone interact. energy: -0.012 local terms energy: -153.425751 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -590.932844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.932844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.290191 (E_RNA) where: Base-Base interactions energy: -424.048 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.123 local terms energy: -167.215351 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -579.442312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.442312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.755596 (E_RNA) where: Base-Base interactions energy: -419.748 where: short stacking energy: -159.249 Base-Backbone interact. energy: -0.042 local terms energy: -159.965232 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -556.217602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.217602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.890131 (E_RNA) where: Base-Base interactions energy: -406.948 where: short stacking energy: -158.361 Base-Backbone interact. energy: -0.003 local terms energy: -150.583406 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -558.371472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.371472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.871987 (E_RNA) where: Base-Base interactions energy: -406.798 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.001 local terms energy: -152.432810 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -563.557606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.557606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.675821 (E_RNA) where: Base-Base interactions energy: -409.774 where: short stacking energy: -160.130 Base-Backbone interact. energy: 0.386 local terms energy: -155.106628 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -546.795695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.795695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.100645 (E_RNA) where: Base-Base interactions energy: -402.053 where: short stacking energy: -156.740 Base-Backbone interact. energy: -0.003 local terms energy: -145.044696 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -49.829 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: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -523.480150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.480150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.337229 (E_RNA) where: Base-Base interactions energy: -392.482 where: short stacking energy: -145.562 Base-Backbone interact. energy: -0.002 local terms energy: -131.853925 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -47.095 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: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -474.845876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.845876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.906645 (E_RNA) where: Base-Base interactions energy: -348.000 where: short stacking energy: -128.574 Base-Backbone interact. energy: -0.019 local terms energy: -127.887462 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -34.995 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: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -587.576627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.576627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.698663 (E_RNA) where: Base-Base interactions energy: -422.435 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.094 local terms energy: -165.169319 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -50.556 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: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -583.536726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.536726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.632156 (E_RNA) where: Base-Base interactions energy: -423.673 where: short stacking energy: -161.813 Base-Backbone interact. energy: -0.006 local terms energy: -159.953343 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -52.956 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: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -582.010366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.010366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.543560 (E_RNA) where: Base-Base interactions energy: -421.315 where: short stacking energy: -157.344 Base-Backbone interact. energy: -0.123 local terms energy: -161.105605 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -579.975535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.975535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.174108 (E_RNA) where: Base-Base interactions energy: -423.068 where: short stacking energy: -166.895 Base-Backbone interact. energy: -0.001 local terms energy: -157.105141 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -52.223 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -563.635717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.635717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.892061 (E_RNA) where: Base-Base interactions energy: -416.372 where: short stacking energy: -163.099 Base-Backbone interact. energy: -0.003 local terms energy: -147.517189 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -47.225 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: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -554.450942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.450942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.730357 (E_RNA) where: Base-Base interactions energy: -402.163 where: short stacking energy: -155.259 Base-Backbone interact. energy: -0.241 local terms energy: -152.683929 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -559.392475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.392475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.678267 (E_RNA) where: Base-Base interactions energy: -398.040 where: short stacking energy: -150.279 Base-Backbone interact. energy: -0.001 local terms energy: -161.637541 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -49.152 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: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -553.233628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.233628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.689108 (E_RNA) where: Base-Base interactions energy: -396.430 where: short stacking energy: -153.673 Base-Backbone interact. energy: -0.000 local terms energy: -157.296546 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -531.138518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.138518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.809323 (E_RNA) where: Base-Base interactions energy: -386.239 where: short stacking energy: -148.685 Base-Backbone interact. energy: 0.546 local terms energy: -146.115532 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -48.339 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: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -463.847876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.847876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.047027 (E_RNA) where: Base-Base interactions energy: -337.027 where: short stacking energy: -130.062 Base-Backbone interact. energy: -0.063 local terms energy: -127.957559 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -35.102 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: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -588.739119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.739119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.279721 (E_RNA) where: Base-Base interactions energy: -432.919 where: short stacking energy: -165.323 Base-Backbone interact. energy: -0.001 local terms energy: -156.359896 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -48.959 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: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -583.294413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.294413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.374701 (E_RNA) where: Base-Base interactions energy: -423.229 where: short stacking energy: -158.752 Base-Backbone interact. energy: -0.001 local terms energy: -160.144453 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -578.403544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.403544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.573255 (E_RNA) where: Base-Base interactions energy: -415.257 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.026 local terms energy: -163.565753 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -569.764662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.764662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.337738 (E_RNA) where: Base-Base interactions energy: -418.016 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.001 local terms energy: -152.320525 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -48.794 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: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -571.118172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.118172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.449407 (E_RNA) where: Base-Base interactions energy: -407.597 where: short stacking energy: -160.666 Base-Backbone interact. energy: -0.001 local terms energy: -163.851327 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -51.445 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: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -562.318422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.318422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.596547 (E_RNA) where: Base-Base interactions energy: -410.247 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.242 local terms energy: -152.108069 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -49.396 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: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -537.763709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.763709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.385980 (E_RNA) where: Base-Base interactions energy: -396.469 where: short stacking energy: -147.368 Base-Backbone interact. energy: -0.004 local terms energy: -144.463145 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.550 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -551.108723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.108723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.587929 (E_RNA) where: Base-Base interactions energy: -398.834 where: short stacking energy: -156.142 Base-Backbone interact. energy: -0.003 local terms energy: -154.384757 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -538.631281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.631281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.581328 (E_RNA) where: Base-Base interactions energy: -390.833 where: short stacking energy: -141.151 Base-Backbone interact. energy: 1.091 local terms energy: -149.838745 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -457.986504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.986504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.613078 (E_RNA) where: Base-Base interactions energy: -336.247 where: short stacking energy: -121.929 Base-Backbone interact. energy: -0.024 local terms energy: -124.342053 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 2.627 (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: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -599.408804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.408804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.717777 (E_RNA) where: Base-Base interactions energy: -432.894 where: short stacking energy: -171.006 Base-Backbone interact. energy: -0.156 local terms energy: -166.667164 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -51.974 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: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -593.572464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.572464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.780133 (E_RNA) where: Base-Base interactions energy: -430.376 where: short stacking energy: -162.080 Base-Backbone interact. energy: -0.001 local terms energy: -163.403132 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -574.414367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.414367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.746420 (E_RNA) where: Base-Base interactions energy: -416.570 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.126 local terms energy: -158.050935 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -576.231424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.231424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.701135 (E_RNA) where: Base-Base interactions energy: -415.308 where: short stacking energy: -162.605 Base-Backbone interact. energy: -0.003 local terms energy: -161.390037 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -590.220149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.220149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.318370 (E_RNA) where: Base-Base interactions energy: -434.738 where: short stacking energy: -175.033 Base-Backbone interact. energy: -0.003 local terms energy: -155.576946 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -555.257118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.257118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.704388 (E_RNA) where: Base-Base interactions energy: -409.268 where: short stacking energy: -158.102 Base-Backbone interact. energy: -0.003 local terms energy: -146.433267 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -49.152 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: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -564.429440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.429440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.868974 (E_RNA) where: Base-Base interactions energy: -408.710 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.001 local terms energy: -156.906043 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -546.827253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.827253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.560913 (E_RNA) where: Base-Base interactions energy: -394.366 where: short stacking energy: -155.404 Base-Backbone interact. energy: -0.003 local terms energy: -153.191289 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -538.706394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.706394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.281916 (E_RNA) where: Base-Base interactions energy: -399.180 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.026 local terms energy: -140.075509 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -50.946 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: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -465.886546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.886546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.898088 (E_RNA) where: Base-Base interactions energy: -346.891 where: short stacking energy: -128.842 Base-Backbone interact. energy: 3.012 local terms energy: -126.019412 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -586.050651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.050651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.114383 (E_RNA) where: Base-Base interactions energy: -416.589 where: short stacking energy: -162.366 Base-Backbone interact. energy: -0.041 local terms energy: -169.484016 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -48.448 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: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -583.144802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.144802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.363600 (E_RNA) where: Base-Base interactions energy: -421.534 where: short stacking energy: -168.856 Base-Backbone interact. energy: -0.002 local terms energy: -161.827524 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -50.217 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: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -584.451431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.451431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.694224 (E_RNA) where: Base-Base interactions energy: -416.530 where: short stacking energy: -165.713 Base-Backbone interact. energy: -0.001 local terms energy: -168.163282 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -51.610 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: 249 Temperature: 1.050000 Total energy: -577.856352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.856352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.044057 (E_RNA) where: Base-Base interactions energy: -414.123 where: short stacking energy: -165.146 Base-Backbone interact. energy: -0.307 local terms energy: -163.613620 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -567.226991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.226991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.704467 (E_RNA) where: Base-Base interactions energy: -406.598 where: short stacking energy: -157.858 Base-Backbone interact. energy: -0.015 local terms energy: -163.885498 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.794 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -556.546175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.546175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.817299 (E_RNA) where: Base-Base interactions energy: -414.299 where: short stacking energy: -160.433 Base-Backbone interact. energy: -0.035 local terms energy: -142.483166 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -558.805091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.805091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.160951 (E_RNA) where: Base-Base interactions energy: -397.200 where: short stacking energy: -152.705 Base-Backbone interact. energy: -0.122 local terms energy: -161.839536 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -547.549833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.549833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.186778 (E_RNA) where: Base-Base interactions energy: -407.961 where: short stacking energy: -157.359 Base-Backbone interact. energy: -0.043 local terms energy: -140.182023 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -549.969581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.969581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.327933 (E_RNA) where: Base-Base interactions energy: -404.252 where: short stacking energy: -150.699 Base-Backbone interact. energy: -0.001 local terms energy: -146.075552 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -439.008544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.008544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.975956 (E_RNA) where: Base-Base interactions energy: -335.684 where: short stacking energy: -123.946 Base-Backbone interact. energy: -0.057 local terms energy: -105.234194 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -35.419 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -595.144689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.144689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.684025 (E_RNA) where: Base-Base interactions energy: -425.711 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.001 local terms energy: -169.971663 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -587.345704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.345704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.829564 (E_RNA) where: Base-Base interactions energy: -418.951 where: short stacking energy: -167.571 Base-Backbone interact. energy: -0.239 local terms energy: -168.639501 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -570.793182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.793182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.545315 (E_RNA) where: Base-Base interactions energy: -407.848 where: short stacking energy: -161.085 Base-Backbone interact. energy: -0.216 local terms energy: -163.480979 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -585.218285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.218285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.365411 (E_RNA) where: Base-Base interactions energy: -427.096 where: short stacking energy: -163.216 Base-Backbone interact. energy: -0.000 local terms energy: -158.268725 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -568.109743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.109743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.528707 (E_RNA) where: Base-Base interactions energy: -414.318 where: short stacking energy: -162.634 Base-Backbone interact. energy: -0.003 local terms energy: -154.207447 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -557.521241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.521241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.794475 (E_RNA) where: Base-Base interactions energy: -408.070 where: short stacking energy: -156.805 Base-Backbone interact. energy: -0.007 local terms energy: -150.380861 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -543.623193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.623193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.882995 (E_RNA) where: Base-Base interactions energy: -410.110 where: short stacking energy: -158.830 Base-Backbone interact. energy: -0.163 local terms energy: -133.610744 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -552.184678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.184678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.410288 (E_RNA) where: Base-Base interactions energy: -407.749 where: short stacking energy: -156.885 Base-Backbone interact. energy: -0.004 local terms energy: -144.735995 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -527.181762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.181762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.825035 (E_RNA) where: Base-Base interactions energy: -386.447 where: short stacking energy: -155.476 Base-Backbone interact. energy: -0.001 local terms energy: -141.377299 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -458.806741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.806741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.917912 (E_RNA) where: Base-Base interactions energy: -335.214 where: short stacking energy: -119.221 Base-Backbone interact. energy: -0.040 local terms energy: -127.664458 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -32.143 Dist. restrs. and SS energy: 4.111 (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: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -596.019406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.019406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.616504 (E_RNA) where: Base-Base interactions energy: -432.499 where: short stacking energy: -171.376 Base-Backbone interact. energy: -0.001 local terms energy: -164.116197 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -47.900 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: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -591.046013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.046013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.378963 (E_RNA) where: Base-Base interactions energy: -424.267 where: short stacking energy: -163.533 Base-Backbone interact. energy: -0.001 local terms energy: -167.110565 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -575.985350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.985350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.419141 (E_RNA) where: Base-Base interactions energy: -417.615 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.001 local terms energy: -158.803328 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -48.635 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: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -582.289779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.289779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.640187 (E_RNA) where: Base-Base interactions energy: -422.015 where: short stacking energy: -162.865 Base-Backbone interact. energy: -0.002 local terms energy: -160.623912 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -50.789 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: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -574.980231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.980231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.017954 (E_RNA) where: Base-Base interactions energy: -417.286 where: short stacking energy: -161.196 Base-Backbone interact. energy: -0.006 local terms energy: -157.725579 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -548.469430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.469430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.175979 (E_RNA) where: Base-Base interactions energy: -398.195 where: short stacking energy: -150.098 Base-Backbone interact. energy: -0.003 local terms energy: -153.765446 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.787 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -547.599148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.599148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.660287 (E_RNA) where: Base-Base interactions energy: -408.642 where: short stacking energy: -154.747 Base-Backbone interact. energy: -0.002 local terms energy: -139.015553 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -48.586 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: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -541.661150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.661150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.972074 (E_RNA) where: Base-Base interactions energy: -393.316 where: short stacking energy: -154.135 Base-Backbone interact. energy: -0.008 local terms energy: -148.647992 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -553.774339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.774339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.215482 (E_RNA) where: Base-Base interactions energy: -406.477 where: short stacking energy: -160.588 Base-Backbone interact. energy: -0.314 local terms energy: -147.424749 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -48.431 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: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -458.749464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.749464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.128889 (E_RNA) where: Base-Base interactions energy: -341.044 where: short stacking energy: -130.481 Base-Backbone interact. energy: -0.639 local terms energy: -121.446213 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 4.379 (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: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -598.776701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.776701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.824362 (E_RNA) where: Base-Base interactions energy: -431.775 where: short stacking energy: -170.408 Base-Backbone interact. energy: -0.001 local terms energy: -167.048074 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -50.965 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: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -580.918404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.918404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.020441 (E_RNA) where: Base-Base interactions energy: -419.851 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.003 local terms energy: -161.165969 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -567.567981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.567981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.714117 (E_RNA) where: Base-Base interactions energy: -416.452 where: short stacking energy: -155.369 Base-Backbone interact. energy: -0.005 local terms energy: -152.713839 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -570.652463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.652463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.047182 (E_RNA) where: Base-Base interactions energy: -415.112 where: short stacking energy: -155.103 Base-Backbone interact. energy: -0.042 local terms energy: -155.893209 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -563.003679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.003679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.444649 (E_RNA) where: Base-Base interactions energy: -409.640 where: short stacking energy: -152.917 Base-Backbone interact. energy: -0.002 local terms energy: -156.719223 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.916 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -557.003165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.003165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.435301 (E_RNA) where: Base-Base interactions energy: -408.845 where: short stacking energy: -151.352 Base-Backbone interact. energy: -0.001 local terms energy: -148.589111 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -550.469780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.469780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.122768 (E_RNA) where: Base-Base interactions energy: -392.043 where: short stacking energy: -149.775 Base-Backbone interact. energy: 0.462 local terms energy: -159.542377 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -51.097 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: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -544.672974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.672974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.305962 (E_RNA) where: Base-Base interactions energy: -397.070 where: short stacking energy: -150.712 Base-Backbone interact. energy: -0.017 local terms energy: -148.218978 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -475.546630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.546630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.312094 (E_RNA) where: Base-Base interactions energy: -344.882 where: short stacking energy: -134.666 Base-Backbone interact. energy: -0.043 local terms energy: -132.387304 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 1.765 (S_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: 252 Temperature: 1.350000 Total energy: -526.216301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.216301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.575602 (E_RNA) where: Base-Base interactions energy: -391.220 where: short stacking energy: -149.098 Base-Backbone interact. energy: -0.099 local terms energy: -135.256324 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -592.115382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.115382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.266220 (E_RNA) where: Base-Base interactions energy: -425.826 where: short stacking energy: -162.701 Base-Backbone interact. energy: -0.005 local terms energy: -166.435049 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -53.012 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: 253 Temperature: 0.950000 Total energy: -579.331519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.331519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.741657 (E_RNA) where: Base-Base interactions energy: -414.771 where: short stacking energy: -163.833 Base-Backbone interact. energy: -0.289 local terms energy: -164.681374 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -580.563866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.563866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.715323 (E_RNA) where: Base-Base interactions energy: -427.608 where: short stacking energy: -167.264 Base-Backbone interact. energy: -0.001 local terms energy: -154.420600 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -569.606891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.606891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.749934 (E_RNA) where: Base-Base interactions energy: -413.481 where: short stacking energy: -153.834 Base-Backbone interact. energy: -0.814 local terms energy: -156.120437 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -564.552952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.552952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.657732 (E_RNA) where: Base-Base interactions energy: -414.969 where: short stacking energy: -163.935 Base-Backbone interact. energy: -0.160 local terms energy: -149.528479 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -47.026 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: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -565.108580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.108580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.302231 (E_RNA) where: Base-Base interactions energy: -409.983 where: short stacking energy: -160.356 Base-Backbone interact. energy: -0.321 local terms energy: -154.998251 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -548.842880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.842880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.594739 (E_RNA) where: Base-Base interactions energy: -395.635 where: short stacking energy: -155.596 Base-Backbone interact. energy: -0.001 local terms energy: -153.958853 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -541.160902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.160902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.553034 (E_RNA) where: Base-Base interactions energy: -401.204 where: short stacking energy: -157.861 Base-Backbone interact. energy: -0.037 local terms energy: -142.079079 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.767 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -477.334911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.334911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.628541 (E_RNA) where: Base-Base interactions energy: -351.308 where: short stacking energy: -131.005 Base-Backbone interact. energy: -0.925 local terms energy: -127.396007 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -535.262691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.262691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.813618 (E_RNA) where: Base-Base interactions energy: -394.051 where: short stacking energy: -145.055 Base-Backbone interact. energy: -0.032 local terms energy: -142.369923 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -591.002160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.002160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.711403 (E_RNA) where: Base-Base interactions energy: -430.611 where: short stacking energy: -168.078 Base-Backbone interact. energy: -0.000 local terms energy: -161.099624 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -49.570 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: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -584.451037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.451037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.821244 (E_RNA) where: Base-Base interactions energy: -429.889 where: short stacking energy: -169.128 Base-Backbone interact. energy: -0.001 local terms energy: -155.743019 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -584.764530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.764530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.919053 (E_RNA) where: Base-Base interactions energy: -425.494 where: short stacking energy: -168.730 Base-Backbone interact. energy: -0.009 local terms energy: -159.565549 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -576.499283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.499283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.898281 (E_RNA) where: Base-Base interactions energy: -413.987 where: short stacking energy: -163.221 Base-Backbone interact. energy: -0.003 local terms energy: -163.101365 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -577.779235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.779235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.804079 (E_RNA) where: Base-Base interactions energy: -418.674 where: short stacking energy: -156.055 Base-Backbone interact. energy: -0.001 local terms energy: -159.129020 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -50.202 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: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -555.976421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.976421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.455497 (E_RNA) where: Base-Base interactions energy: -412.476 where: short stacking energy: -159.343 Base-Backbone interact. energy: -0.125 local terms energy: -144.912702 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -545.821360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.821360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.345482 (E_RNA) where: Base-Base interactions energy: -400.125 where: short stacking energy: -157.168 Base-Backbone interact. energy: -0.248 local terms energy: -145.971935 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -546.607821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.607821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.731971 (E_RNA) where: Base-Base interactions energy: -409.874 where: short stacking energy: -157.473 Base-Backbone interact. energy: -0.240 local terms energy: -136.617751 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -47.557 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: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -526.599248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.599248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.874117 (E_RNA) where: Base-Base interactions energy: -388.467 where: short stacking energy: -147.670 Base-Backbone interact. energy: -0.007 local terms energy: -138.400236 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -46.318 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: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -474.591721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.591721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.297005 (E_RNA) where: Base-Base interactions energy: -356.594 where: short stacking energy: -131.378 Base-Backbone interact. energy: 0.373 local terms energy: -120.076097 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -39.963 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -593.304707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.304707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.572727 (E_RNA) where: Base-Base interactions energy: -418.485 where: short stacking energy: -159.158 Base-Backbone interact. energy: -0.123 local terms energy: -174.965492 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -50.322 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: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -588.461491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.461491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.803389 (E_RNA) where: Base-Base interactions energy: -430.564 where: short stacking energy: -169.444 Base-Backbone interact. energy: -0.000 local terms energy: -158.560907 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -580.128950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.128950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.727192 (E_RNA) where: Base-Base interactions energy: -423.844 where: short stacking energy: -166.573 Base-Backbone interact. energy: -0.001 local terms energy: -156.914417 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -579.736359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.736359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.762741 (E_RNA) where: Base-Base interactions energy: -423.324 where: short stacking energy: -164.073 Base-Backbone interact. energy: -0.004 local terms energy: -156.435231 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -560.631223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.631223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.798028 (E_RNA) where: Base-Base interactions energy: -418.517 where: short stacking energy: -158.287 Base-Backbone interact. energy: -0.008 local terms energy: -142.909704 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -542.583973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.583973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.714439 (E_RNA) where: Base-Base interactions energy: -406.426 where: short stacking energy: -153.328 Base-Backbone interact. energy: 0.125 local terms energy: -136.413287 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -544.391091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.391091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.866956 (E_RNA) where: Base-Base interactions energy: -399.229 where: short stacking energy: -150.997 Base-Backbone interact. energy: -0.631 local terms energy: -145.006884 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -559.959526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.959526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.056797 (E_RNA) where: Base-Base interactions energy: -421.104 where: short stacking energy: -156.020 Base-Backbone interact. energy: -0.001 local terms energy: -138.951908 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -48.756 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: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -530.409385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.409385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.805237 (E_RNA) where: Base-Base interactions energy: -392.830 where: short stacking energy: -154.909 Base-Backbone interact. energy: 3.508 local terms energy: -141.483527 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -459.810844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.810844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.733183 (E_RNA) where: Base-Base interactions energy: -332.679 where: short stacking energy: -125.323 Base-Backbone interact. energy: -0.510 local terms energy: -132.544515 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 5.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -591.763944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.763944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.202828 (E_RNA) where: Base-Base interactions energy: -421.148 where: short stacking energy: -162.440 Base-Backbone interact. energy: -0.003 local terms energy: -171.052102 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -37.673 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -50.032 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: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -589.007140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.007140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.302497 (E_RNA) where: Base-Base interactions energy: -425.244 where: short stacking energy: -166.285 Base-Backbone interact. energy: -0.001 local terms energy: -164.057196 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -576.458290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.458290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.555127 (E_RNA) where: Base-Base interactions energy: -420.498 where: short stacking energy: -157.933 Base-Backbone interact. energy: -0.001 local terms energy: -156.056982 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -51.664 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: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -575.748599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.748599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.040820 (E_RNA) where: Base-Base interactions energy: -411.651 where: short stacking energy: -157.523 Base-Backbone interact. energy: -0.028 local terms energy: -164.754251 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -52.866 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -571.420499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.420499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.933931 (E_RNA) where: Base-Base interactions energy: -419.555 where: short stacking energy: -163.417 Base-Backbone interact. energy: -0.001 local terms energy: -152.378772 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -50.779 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: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -564.141861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.141861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.772241 (E_RNA) where: Base-Base interactions energy: -412.417 where: short stacking energy: -162.880 Base-Backbone interact. energy: -0.580 local terms energy: -151.775971 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -51.902 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: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -550.987694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.987694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.968577 (E_RNA) where: Base-Base interactions energy: -395.236 where: short stacking energy: -147.974 Base-Backbone interact. energy: -0.003 local terms energy: -157.974808 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -546.711568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.711568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.088576 (E_RNA) where: Base-Base interactions energy: -405.251 where: short stacking energy: -157.672 Base-Backbone interact. energy: -0.004 local terms energy: -141.833612 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -50.048 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: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -531.796645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.796645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.131523 (E_RNA) where: Base-Base interactions energy: -387.157 where: short stacking energy: -144.637 Base-Backbone interact. energy: -0.001 local terms energy: -145.905067 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -477.910056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.910056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.195985 (E_RNA) where: Base-Base interactions energy: -354.710 where: short stacking energy: -134.292 Base-Backbone interact. energy: 0.074 local terms energy: -125.560769 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -592.292759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.292759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.639301 (E_RNA) where: Base-Base interactions energy: -427.539 where: short stacking energy: -167.508 Base-Backbone interact. energy: -0.166 local terms energy: -164.934341 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -585.298471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.298471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.420982 (E_RNA) where: Base-Base interactions energy: -428.123 where: short stacking energy: -164.474 Base-Backbone interact. energy: -0.042 local terms energy: -157.256635 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -583.386497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.386497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.597477 (E_RNA) where: Base-Base interactions energy: -415.870 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.289 local terms energy: -167.438076 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -569.430570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.430570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.790177 (E_RNA) where: Base-Base interactions energy: -412.197 where: short stacking energy: -162.990 Base-Backbone interact. energy: -0.000 local terms energy: -157.593095 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -563.182424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.182424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.430831 (E_RNA) where: Base-Base interactions energy: -413.866 where: short stacking energy: -160.278 Base-Backbone interact. energy: -0.016 local terms energy: -150.178179 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -562.279013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.279013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.760044 (E_RNA) where: Base-Base interactions energy: -411.615 where: short stacking energy: -162.654 Base-Backbone interact. energy: -0.007 local terms energy: -151.138266 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -49.713 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: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -544.724630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.724630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.903950 (E_RNA) where: Base-Base interactions energy: -401.825 where: short stacking energy: -149.797 Base-Backbone interact. energy: -0.266 local terms energy: -143.008992 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -547.344650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.344650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.672664 (E_RNA) where: Base-Base interactions energy: -398.007 where: short stacking energy: -148.416 Base-Backbone interact. energy: -0.123 local terms energy: -149.543157 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -527.781375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.781375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.594564 (E_RNA) where: Base-Base interactions energy: -394.592 where: short stacking energy: -150.673 Base-Backbone interact. energy: -0.015 local terms energy: -135.233300 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -449.535569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.535569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.482616 (E_RNA) where: Base-Base interactions energy: -338.699 where: short stacking energy: -125.484 Base-Backbone interact. energy: -0.017 local terms energy: -113.767312 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -591.041896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.041896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.436628 (E_RNA) where: Base-Base interactions energy: -419.104 where: short stacking energy: -161.942 Base-Backbone interact. energy: -0.000 local terms energy: -172.332483 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -578.470934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.470934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.655678 (E_RNA) where: Base-Base interactions energy: -417.750 where: short stacking energy: -163.846 Base-Backbone interact. energy: -0.044 local terms energy: -160.862060 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -48.224 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: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -576.900411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.900411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.192779 (E_RNA) where: Base-Base interactions energy: -422.275 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.001 local terms energy: -154.916862 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -579.309606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.309606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.841537 (E_RNA) where: Base-Base interactions energy: -416.229 where: short stacking energy: -164.976 Base-Backbone interact. energy: -0.159 local terms energy: -163.453089 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -49.576 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: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -569.841479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.841479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.545086 (E_RNA) where: Base-Base interactions energy: -406.056 where: short stacking energy: -158.598 Base-Backbone interact. energy: -0.002 local terms energy: -164.487753 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -50.983 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: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -574.130375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.130375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.350000 (E_RNA) where: Base-Base interactions energy: -426.627 where: short stacking energy: -166.555 Base-Backbone interact. energy: -0.001 local terms energy: -147.721851 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -553.857884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.857884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.156115 (E_RNA) where: Base-Base interactions energy: -399.342 where: short stacking energy: -153.230 Base-Backbone interact. energy: -0.001 local terms energy: -154.812301 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -48.294 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: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -521.465249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.465249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.870797 (E_RNA) where: Base-Base interactions energy: -391.200 where: short stacking energy: -151.188 Base-Backbone interact. energy: -0.006 local terms energy: -130.664884 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -47.450 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: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -527.317369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.317369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.919189 (E_RNA) where: Base-Base interactions energy: -382.357 where: short stacking energy: -142.712 Base-Backbone interact. energy: 1.299 local terms energy: -147.267230 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -444.078619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.078619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.671839 (E_RNA) where: Base-Base interactions energy: -331.766 where: short stacking energy: -126.907 Base-Backbone interact. energy: -0.154 local terms energy: -115.751402 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 3.593 (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: 259 Temperature: 0.900000 Total energy: -591.640625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.640625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.739501 (E_RNA) where: Base-Base interactions energy: -427.407 where: short stacking energy: -165.348 Base-Backbone interact. energy: -0.001 local terms energy: -164.332050 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -47.687 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: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -589.256912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.256912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.560056 (E_RNA) where: Base-Base interactions energy: -424.030 where: short stacking energy: -158.760 Base-Backbone interact. energy: -0.003 local terms energy: -165.527162 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -51.231 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: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -580.685132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.685132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.801345 (E_RNA) where: Base-Base interactions energy: -421.668 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.001 local terms energy: -159.132967 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -50.546 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: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -567.501195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.501195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.886081 (E_RNA) where: Base-Base interactions energy: -414.258 where: short stacking energy: -157.020 Base-Backbone interact. energy: -0.001 local terms energy: -153.627775 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -565.398610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.398610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.802631 (E_RNA) where: Base-Base interactions energy: -409.975 where: short stacking energy: -161.187 Base-Backbone interact. energy: -0.009 local terms energy: -155.818376 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -44.525 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: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -570.814825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.814825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.051237 (E_RNA) where: Base-Base interactions energy: -405.498 where: short stacking energy: -159.600 Base-Backbone interact. energy: -0.000 local terms energy: -165.552564 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -557.503802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.503802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.749290 (E_RNA) where: Base-Base interactions energy: -411.079 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.000 local terms energy: -146.669894 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -550.378586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.378586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.604498 (E_RNA) where: Base-Base interactions energy: -403.137 where: short stacking energy: -152.848 Base-Backbone interact. energy: -0.001 local terms energy: -147.466114 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -540.801319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.801319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.476494 (E_RNA) where: Base-Base interactions energy: -395.067 where: short stacking energy: -154.143 Base-Backbone interact. energy: -0.005 local terms energy: -146.403782 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -47.195 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: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -457.117016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.117016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.840010 (E_RNA) where: Base-Base interactions energy: -338.007 where: short stacking energy: -133.631 Base-Backbone interact. energy: 0.032 local terms energy: -122.865222 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -36.042 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: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -589.089264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.089264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.341272 (E_RNA) where: Base-Base interactions energy: -424.017 where: short stacking energy: -162.407 Base-Backbone interact. energy: -0.003 local terms energy: -165.320744 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -580.695752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.695752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.177847 (E_RNA) where: Base-Base interactions energy: -424.596 where: short stacking energy: -167.808 Base-Backbone interact. energy: 1.221 local terms energy: -158.303872 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -580.088710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.088710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.210746 (E_RNA) where: Base-Base interactions energy: -424.946 where: short stacking energy: -160.896 Base-Backbone interact. energy: -0.281 local terms energy: -154.983577 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -575.460633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.460633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.632612 (E_RNA) where: Base-Base interactions energy: -411.191 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.283 local terms energy: -164.158835 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -573.278273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.278273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.722835 (E_RNA) where: Base-Base interactions energy: -412.513 where: short stacking energy: -162.715 Base-Backbone interact. energy: -0.002 local terms energy: -161.207258 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -50.944 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: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -568.328631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.328631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.608523 (E_RNA) where: Base-Base interactions energy: -419.918 where: short stacking energy: -164.995 Base-Backbone interact. energy: -0.001 local terms energy: -149.045562 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -541.723295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.723295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.332438 (E_RNA) where: Base-Base interactions energy: -403.979 where: short stacking energy: -154.694 Base-Backbone interact. energy: -0.002 local terms energy: -138.351096 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -46.653 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: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -546.959283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.959283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.630793 (E_RNA) where: Base-Base interactions energy: -403.788 where: short stacking energy: -151.602 Base-Backbone interact. energy: -0.217 local terms energy: -143.625103 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -533.186015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.186015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.582611 (E_RNA) where: Base-Base interactions energy: -394.670 where: short stacking energy: -151.510 Base-Backbone interact. energy: -0.627 local terms energy: -138.285191 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -461.501865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.501865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.069989 (E_RNA) where: Base-Base interactions energy: -334.825 where: short stacking energy: -124.967 Base-Backbone interact. energy: -0.015 local terms energy: -128.230357 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -595.466789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.466789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.764883 (E_RNA) where: Base-Base interactions energy: -431.752 where: short stacking energy: -170.307 Base-Backbone interact. energy: -0.123 local terms energy: -163.890615 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -52.206 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: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -588.138437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.138437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.661592 (E_RNA) where: Base-Base interactions energy: -428.407 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.003 local terms energy: -160.251412 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -48.872 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: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -576.929327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.929327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.348314 (E_RNA) where: Base-Base interactions energy: -423.862 where: short stacking energy: -164.211 Base-Backbone interact. energy: -0.001 local terms energy: -153.486234 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -52.203 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: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -582.379819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.379819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.522837 (E_RNA) where: Base-Base interactions energy: -424.299 where: short stacking energy: -168.072 Base-Backbone interact. energy: -0.001 local terms energy: -158.223073 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -562.214148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.214148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.591737 (E_RNA) where: Base-Base interactions energy: -404.297 where: short stacking energy: -153.677 Base-Backbone interact. energy: -0.000 local terms energy: -158.293911 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -49.988 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: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -545.786022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.786022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.441131 (E_RNA) where: Base-Base interactions energy: -400.626 where: short stacking energy: -152.291 Base-Backbone interact. energy: -0.001 local terms energy: -145.814744 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -563.301992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.301992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.606250 (E_RNA) where: Base-Base interactions energy: -411.901 where: short stacking energy: -157.209 Base-Backbone interact. energy: 0.553 local terms energy: -152.257344 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -48.403 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: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -553.444665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.444665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.897595 (E_RNA) where: Base-Base interactions energy: -398.380 where: short stacking energy: -151.075 Base-Backbone interact. energy: -0.000 local terms energy: -155.517341 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -528.279947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.279947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.500537 (E_RNA) where: Base-Base interactions energy: -387.404 where: short stacking energy: -152.983 Base-Backbone interact. energy: -0.007 local terms energy: -141.089614 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -47.856 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: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -443.703495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.703495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.609782 (E_RNA) where: Base-Base interactions energy: -323.865 where: short stacking energy: -119.017 Base-Backbone interact. energy: 0.101 local terms energy: -124.846486 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -583.297086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.297086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.528604 (E_RNA) where: Base-Base interactions energy: -423.675 where: short stacking energy: -159.297 Base-Backbone interact. energy: -0.008 local terms energy: -159.845866 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -589.512351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.512351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.637455 (E_RNA) where: Base-Base interactions energy: -427.858 where: short stacking energy: -165.077 Base-Backbone interact. energy: -0.015 local terms energy: -162.763056 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -577.549062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.549062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.871990 (E_RNA) where: Base-Base interactions energy: -415.950 where: short stacking energy: -159.045 Base-Backbone interact. energy: -0.500 local terms energy: -161.421466 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -50.758 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: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -575.387930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.387930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.662718 (E_RNA) where: Base-Base interactions energy: -415.860 where: short stacking energy: -163.427 Base-Backbone interact. energy: -0.042 local terms energy: -159.954943 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -554.446853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.446853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.618145 (E_RNA) where: Base-Base interactions energy: -420.707 where: short stacking energy: -166.089 Base-Backbone interact. energy: -0.321 local terms energy: -133.590676 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -46.443 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: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -553.687998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.687998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.192313 (E_RNA) where: Base-Base interactions energy: -403.299 where: short stacking energy: -152.252 Base-Backbone interact. energy: -0.126 local terms energy: -150.767768 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -49.175 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: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -552.655892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.655892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.143459 (E_RNA) where: Base-Base interactions energy: -407.093 where: short stacking energy: -158.154 Base-Backbone interact. energy: -0.002 local terms energy: -146.048355 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -539.836767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.836767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.098451 (E_RNA) where: Base-Base interactions energy: -394.464 where: short stacking energy: -149.491 Base-Backbone interact. energy: -0.007 local terms energy: -145.626733 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -521.756740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.756740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.202931 (E_RNA) where: Base-Base interactions energy: -387.941 where: short stacking energy: -150.601 Base-Backbone interact. energy: -0.040 local terms energy: -134.767903 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -45.025 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -456.887272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.887272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.355979 (E_RNA) where: Base-Base interactions energy: -340.315 where: short stacking energy: -120.878 Base-Backbone interact. energy: -0.005 local terms energy: -119.035281 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -589.299176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.299176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.386304 (E_RNA) where: Base-Base interactions energy: -430.572 where: short stacking energy: -162.139 Base-Backbone interact. energy: -0.401 local terms energy: -158.413663 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -595.787308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.787308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.926294 (E_RNA) where: Base-Base interactions energy: -428.657 where: short stacking energy: -169.533 Base-Backbone interact. energy: -0.007 local terms energy: -167.263099 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -570.491111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.491111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.724503 (E_RNA) where: Base-Base interactions energy: -421.776 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.657 local terms energy: -149.257025 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -565.236771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.236771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.335701 (E_RNA) where: Base-Base interactions energy: -424.418 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.000 local terms energy: -140.916795 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -579.990351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.990351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.103891 (E_RNA) where: Base-Base interactions energy: -428.935 where: short stacking energy: -163.256 Base-Backbone interact. energy: -0.003 local terms energy: -151.706271 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -553.241342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.241342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.877846 (E_RNA) where: Base-Base interactions energy: -407.106 where: short stacking energy: -155.729 Base-Backbone interact. energy: -0.000 local terms energy: -146.771693 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -46.400 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: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -550.882156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.882156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.186359 (E_RNA) where: Base-Base interactions energy: -396.751 where: short stacking energy: -154.864 Base-Backbone interact. energy: -0.002 local terms energy: -154.708062 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -536.448532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.448532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.999562 (E_RNA) where: Base-Base interactions energy: -395.434 where: short stacking energy: -152.101 Base-Backbone interact. energy: -0.038 local terms energy: -141.528400 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -536.447810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.447810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.745346 (E_RNA) where: Base-Base interactions energy: -395.686 where: short stacking energy: -150.914 Base-Backbone interact. energy: -0.018 local terms energy: -141.041589 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -475.885175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.885175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.110387 (E_RNA) where: Base-Base interactions energy: -350.342 where: short stacking energy: -139.323 Base-Backbone interact. energy: -1.161 local terms energy: -127.607510 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -595.792767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.792767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.033595 (E_RNA) where: Base-Base interactions energy: -424.003 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.009 local terms energy: -172.021204 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -585.785943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.785943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.887522 (E_RNA) where: Base-Base interactions energy: -425.521 where: short stacking energy: -163.680 Base-Backbone interact. energy: -0.000 local terms energy: -160.366136 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -580.865087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.865087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.202286 (E_RNA) where: Base-Base interactions energy: -419.785 where: short stacking energy: -162.320 Base-Backbone interact. energy: -0.081 local terms energy: -161.919277 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -557.065387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.065387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.247244 (E_RNA) where: Base-Base interactions energy: -412.712 where: short stacking energy: -153.159 Base-Backbone interact. energy: -0.001 local terms energy: -144.727643 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -546.702609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.702609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.048161 (E_RNA) where: Base-Base interactions energy: -407.569 where: short stacking energy: -157.221 Base-Backbone interact. energy: -0.002 local terms energy: -139.477464 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -44.988 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -558.303593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.303593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.898198 (E_RNA) where: Base-Base interactions energy: -406.326 where: short stacking energy: -157.888 Base-Backbone interact. energy: -0.591 local terms energy: -152.682835 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -559.476277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.476277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.673385 (E_RNA) where: Base-Base interactions energy: -411.881 where: short stacking energy: -161.526 Base-Backbone interact. energy: -0.000 local terms energy: -147.792463 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -49.194 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: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -539.851725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.851725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.250173 (E_RNA) where: Base-Base interactions energy: -388.046 where: short stacking energy: -151.352 Base-Backbone interact. energy: -0.040 local terms energy: -152.164541 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -48.607 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: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -472.359652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.359652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.449107 (E_RNA) where: Base-Base interactions energy: -356.919 where: short stacking energy: -131.888 Base-Backbone interact. energy: -0.331 local terms energy: -116.199656 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -546.804339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.804339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.199272 (E_RNA) where: Base-Base interactions energy: -390.800 where: short stacking energy: -151.819 Base-Backbone interact. energy: -0.609 local terms energy: -156.639615 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -598.423955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.423955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.658797 (E_RNA) where: Base-Base interactions energy: -428.244 where: short stacking energy: -169.094 Base-Backbone interact. energy: -0.004 local terms energy: -170.411121 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -51.174 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: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -579.306941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.306941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.574694 (E_RNA) where: Base-Base interactions energy: -428.864 where: short stacking energy: -167.187 Base-Backbone interact. energy: -0.002 local terms energy: -153.938416 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.229 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -577.090494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.090494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.345916 (E_RNA) where: Base-Base interactions energy: -424.481 where: short stacking energy: -160.202 Base-Backbone interact. energy: -0.002 local terms energy: -152.863225 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -49.736 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: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -577.544809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.544809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.766109 (E_RNA) where: Base-Base interactions energy: -416.636 where: short stacking energy: -163.478 Base-Backbone interact. energy: -0.575 local terms energy: -160.554915 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -557.863082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.863082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.299161 (E_RNA) where: Base-Base interactions energy: -413.860 where: short stacking energy: -160.530 Base-Backbone interact. energy: -0.006 local terms energy: -144.432892 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -563.339795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.339795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.981394 (E_RNA) where: Base-Base interactions energy: -406.859 where: short stacking energy: -163.376 Base-Backbone interact. energy: -0.654 local terms energy: -156.468604 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -548.575952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.575952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.185289 (E_RNA) where: Base-Base interactions energy: -401.118 where: short stacking energy: -158.073 Base-Backbone interact. energy: -0.001 local terms energy: -149.666453 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -478.589437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.589437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.023116 (E_RNA) where: Base-Base interactions energy: -355.704 where: short stacking energy: -138.258 Base-Backbone interact. energy: -0.351 local terms energy: -123.968028 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -528.574603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.574603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.854176 (E_RNA) where: Base-Base interactions energy: -386.379 where: short stacking energy: -146.071 Base-Backbone interact. energy: -0.018 local terms energy: -142.961138 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -530.887357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.887357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.306621 (E_RNA) where: Base-Base interactions energy: -392.438 where: short stacking energy: -146.929 Base-Backbone interact. energy: 1.237 local terms energy: -141.413743 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -594.485562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.485562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.803616 (E_RNA) where: Base-Base interactions energy: -424.698 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.422 local terms energy: -170.064992 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -580.197457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.197457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.455973 (E_RNA) where: Base-Base interactions energy: -413.896 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.002 local terms energy: -166.558200 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -578.823091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.823091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.225103 (E_RNA) where: Base-Base interactions energy: -417.161 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.239 local terms energy: -161.825602 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -578.351583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.351583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.648050 (E_RNA) where: Base-Base interactions energy: -420.618 where: short stacking energy: -166.082 Base-Backbone interact. energy: -0.006 local terms energy: -158.926025 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -561.922073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.922073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.377298 (E_RNA) where: Base-Base interactions energy: -414.202 where: short stacking energy: -159.171 Base-Backbone interact. energy: -0.007 local terms energy: -148.168295 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -543.469901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.469901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.219547 (E_RNA) where: Base-Base interactions energy: -394.332 where: short stacking energy: -151.346 Base-Backbone interact. energy: -0.076 local terms energy: -149.811952 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -555.848745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.848745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.962241 (E_RNA) where: Base-Base interactions energy: -401.641 where: short stacking energy: -155.081 Base-Backbone interact. energy: -0.003 local terms energy: -154.318195 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -483.044426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.044426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.522238 (E_RNA) where: Base-Base interactions energy: -348.831 where: short stacking energy: -128.094 Base-Backbone interact. energy: -0.389 local terms energy: -136.302176 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -38.123 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: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -528.582905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.582905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.565765 (E_RNA) where: Base-Base interactions energy: -392.329 where: short stacking energy: -155.891 Base-Backbone interact. energy: 0.023 local terms energy: -137.258941 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -530.575770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.575770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.886994 (E_RNA) where: Base-Base interactions energy: -388.463 where: short stacking energy: -143.014 Base-Backbone interact. energy: -0.052 local terms energy: -142.448728 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -587.091559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.091559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.142437 (E_RNA) where: Base-Base interactions energy: -432.173 where: short stacking energy: -168.840 Base-Backbone interact. energy: -0.000 local terms energy: -155.086474 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -583.386358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.386358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.475445 (E_RNA) where: Base-Base interactions energy: -427.785 where: short stacking energy: -171.244 Base-Backbone interact. energy: -0.001 local terms energy: -155.689657 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -576.719922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.719922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.074791 (E_RNA) where: Base-Base interactions energy: -424.643 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.003 local terms energy: -152.428088 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -565.734289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.734289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.106154 (E_RNA) where: Base-Base interactions energy: -409.305 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.003 local terms energy: -156.798071 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -561.551573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.551573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.793645 (E_RNA) where: Base-Base interactions energy: -404.023 where: short stacking energy: -158.431 Base-Backbone interact. energy: -0.001 local terms energy: -157.770010 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -49.218 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: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -560.978658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.978658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.147984 (E_RNA) where: Base-Base interactions energy: -410.635 where: short stacking energy: -156.446 Base-Backbone interact. energy: -0.000 local terms energy: -150.572208 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -538.715100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.715100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.594190 (E_RNA) where: Base-Base interactions energy: -402.381 where: short stacking energy: -156.043 Base-Backbone interact. energy: -0.042 local terms energy: -137.171531 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -48.178 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: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -536.441938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.441938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.106964 (E_RNA) where: Base-Base interactions energy: -388.538 where: short stacking energy: -149.980 Base-Backbone interact. energy: -0.003 local terms energy: -149.285081 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -474.971251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.971251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.025965 (E_RNA) where: Base-Base interactions energy: -357.487 where: short stacking energy: -129.037 Base-Backbone interact. energy: 0.526 local terms energy: -120.064983 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -35.871 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: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -529.673068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.673068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.320154 (E_RNA) where: Base-Base interactions energy: -379.559 where: short stacking energy: -149.556 Base-Backbone interact. energy: -0.001 local terms energy: -150.760608 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -600.790892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.790892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.964485 (E_RNA) where: Base-Base interactions energy: -432.745 where: short stacking energy: -162.355 Base-Backbone interact. energy: -0.000 local terms energy: -168.219504 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -49.345 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: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -588.097943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.097943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.410096 (E_RNA) where: Base-Base interactions energy: -422.345 where: short stacking energy: -165.317 Base-Backbone interact. energy: -0.239 local terms energy: -165.881949 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -577.236177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.236177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.438996 (E_RNA) where: Base-Base interactions energy: -419.854 where: short stacking energy: -162.005 Base-Backbone interact. energy: -0.001 local terms energy: -157.584575 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -50.483 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: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -558.091698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.091698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.278611 (E_RNA) where: Base-Base interactions energy: -409.435 where: short stacking energy: -157.743 Base-Backbone interact. energy: -0.217 local terms energy: -148.663494 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -46.526 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: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -576.302764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.302764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.490102 (E_RNA) where: Base-Base interactions energy: -418.726 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.002 local terms energy: -157.762871 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -49.258 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: 268 Temperature: 1.150000 Total energy: -560.438876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.438876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.041374 (E_RNA) where: Base-Base interactions energy: -410.660 where: short stacking energy: -162.739 Base-Backbone interact. energy: -0.000 local terms energy: -150.380894 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -562.672808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.672808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.049862 (E_RNA) where: Base-Base interactions energy: -411.395 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.000 local terms energy: -152.993884 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -535.429839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.429839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.104648 (E_RNA) where: Base-Base interactions energy: -392.754 where: short stacking energy: -149.674 Base-Backbone interact. energy: -0.008 local terms energy: -143.343027 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -534.765894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.765894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.351075 (E_RNA) where: Base-Base interactions energy: -387.710 where: short stacking energy: -144.457 Base-Backbone interact. energy: -0.001 local terms energy: -147.640711 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -48.195 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: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -462.344908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.344908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.614964 (E_RNA) where: Base-Base interactions energy: -343.464 where: short stacking energy: -129.096 Base-Backbone interact. energy: 1.942 local terms energy: -123.093017 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -36.717 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: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -588.663319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.663319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.799834 (E_RNA) where: Base-Base interactions energy: -426.926 where: short stacking energy: -169.188 Base-Backbone interact. energy: -0.001 local terms energy: -161.873235 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -51.960 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: 269 Temperature: 0.950000 Total energy: -584.406646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.406646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.761811 (E_RNA) where: Base-Base interactions energy: -423.085 where: short stacking energy: -163.825 Base-Backbone interact. energy: -0.001 local terms energy: -161.675933 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -49.527 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: 269 Temperature: 1.000000 Total energy: -583.229531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.229531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.321588 (E_RNA) where: Base-Base interactions energy: -421.438 where: short stacking energy: -164.011 Base-Backbone interact. energy: -0.002 local terms energy: -161.881475 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -558.387798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.387798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.526488 (E_RNA) where: Base-Base interactions energy: -406.957 where: short stacking energy: -153.709 Base-Backbone interact. energy: -0.001 local terms energy: -151.568080 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -47.076 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: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -572.874691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.874691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.917175 (E_RNA) where: Base-Base interactions energy: -415.104 where: short stacking energy: -158.909 Base-Backbone interact. energy: -0.001 local terms energy: -157.812016 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -50.857 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: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -556.121801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.121801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.435051 (E_RNA) where: Base-Base interactions energy: -406.531 where: short stacking energy: -156.724 Base-Backbone interact. energy: -0.001 local terms energy: -149.902742 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -48.055 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: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -563.075478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.075478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.360146 (E_RNA) where: Base-Base interactions energy: -407.226 where: short stacking energy: -151.690 Base-Backbone interact. energy: -0.041 local terms energy: -156.092734 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -545.676022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.676022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.921954 (E_RNA) where: Base-Base interactions energy: -402.334 where: short stacking energy: -150.466 Base-Backbone interact. energy: -0.044 local terms energy: -143.543881 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -48.329 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: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -528.884336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.884336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.352385 (E_RNA) where: Base-Base interactions energy: -387.780 where: short stacking energy: -150.004 Base-Backbone interact. energy: -0.003 local terms energy: -141.569898 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -48.918 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: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -479.028053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.028053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.627367 (E_RNA) where: Base-Base interactions energy: -347.793 where: short stacking energy: -126.800 Base-Backbone interact. energy: 0.535 local terms energy: -132.369014 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -36.453 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: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -591.802065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.802065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.925155 (E_RNA) where: Base-Base interactions energy: -425.598 where: short stacking energy: -163.471 Base-Backbone interact. energy: -0.009 local terms energy: -166.318197 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -598.418803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.418803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.582103 (E_RNA) where: Base-Base interactions energy: -431.502 where: short stacking energy: -168.553 Base-Backbone interact. energy: -0.211 local terms energy: -166.868819 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -53.996 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: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -567.057925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.057925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.256182 (E_RNA) where: Base-Base interactions energy: -417.492 where: short stacking energy: -159.347 Base-Backbone interact. energy: -0.751 local terms energy: -149.013487 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -560.144121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.144121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.512761 (E_RNA) where: Base-Base interactions energy: -403.400 where: short stacking energy: -152.591 Base-Backbone interact. energy: -0.002 local terms energy: -157.271723 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -570.686563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.686563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.073985 (E_RNA) where: Base-Base interactions energy: -419.759 where: short stacking energy: -161.360 Base-Backbone interact. energy: -0.006 local terms energy: -151.308958 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -564.040792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.040792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.224360 (E_RNA) where: Base-Base interactions energy: -417.635 where: short stacking energy: -160.751 Base-Backbone interact. energy: -0.002 local terms energy: -146.587360 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -49.206 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: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -551.431523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.431523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.670452 (E_RNA) where: Base-Base interactions energy: -405.060 where: short stacking energy: -150.066 Base-Backbone interact. energy: -0.002 local terms energy: -146.608482 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -543.428437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.428437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.137162 (E_RNA) where: Base-Base interactions energy: -393.106 where: short stacking energy: -151.766 Base-Backbone interact. energy: -0.033 local terms energy: -150.998054 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -45.732 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: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -486.683647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.683647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.026066 (E_RNA) where: Base-Base interactions energy: -359.951 where: short stacking energy: -133.664 Base-Backbone interact. energy: 0.824 local terms energy: -128.899372 where: bonds (distance) C4'-P energy: -9.521 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -519.452567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.452567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.705437 (E_RNA) where: Base-Base interactions energy: -388.327 where: short stacking energy: -143.796 Base-Backbone interact. energy: -0.017 local terms energy: -131.361546 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -47.336 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: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -587.809783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.809783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.392866 (E_RNA) where: Base-Base interactions energy: -429.391 where: short stacking energy: -168.529 Base-Backbone interact. energy: -0.002 local terms energy: -159.000132 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -51.816 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: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -576.834053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.834053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.203653 (E_RNA) where: Base-Base interactions energy: -421.283 where: short stacking energy: -161.782 Base-Backbone interact. energy: -0.134 local terms energy: -155.787067 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -49.749 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: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -581.708677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.708677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.049156 (E_RNA) where: Base-Base interactions energy: -428.239 where: short stacking energy: -166.748 Base-Backbone interact. energy: -0.043 local terms energy: -153.767981 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -51.747 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: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -570.647461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.647461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.792539 (E_RNA) where: Base-Base interactions energy: -413.945 where: short stacking energy: -163.266 Base-Backbone interact. energy: -0.001 local terms energy: -156.846504 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -50.736 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: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -555.511964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.511964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.943694 (E_RNA) where: Base-Base interactions energy: -401.234 where: short stacking energy: -159.000 Base-Backbone interact. energy: -0.004 local terms energy: -154.705609 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -561.644851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.644851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.914059 (E_RNA) where: Base-Base interactions energy: -401.787 where: short stacking energy: -151.965 Base-Backbone interact. energy: -0.005 local terms energy: -160.122591 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -48.309 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: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -557.258032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.258032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.478231 (E_RNA) where: Base-Base interactions energy: -409.849 where: short stacking energy: -157.897 Base-Backbone interact. energy: -0.000 local terms energy: -147.628599 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -51.024 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: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -552.974648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.974648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.524464 (E_RNA) where: Base-Base interactions energy: -409.424 where: short stacking energy: -159.271 Base-Backbone interact. energy: -0.043 local terms energy: -144.057402 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -479.542993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.542993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.282119 (E_RNA) where: Base-Base interactions energy: -345.832 where: short stacking energy: -128.862 Base-Backbone interact. energy: -0.093 local terms energy: -134.356533 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -531.048512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.048512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.475570 (E_RNA) where: Base-Base interactions energy: -376.588 where: short stacking energy: -143.886 Base-Backbone interact. energy: -0.059 local terms energy: -155.040086 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -587.599579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.599579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.979146 (E_RNA) where: Base-Base interactions energy: -424.596 where: short stacking energy: -163.123 Base-Backbone interact. energy: -0.001 local terms energy: -163.381961 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -576.032546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.032546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.441825 (E_RNA) where: Base-Base interactions energy: -418.281 where: short stacking energy: -162.685 Base-Backbone interact. energy: -0.070 local terms energy: -158.091322 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -577.009923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.009923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.651244 (E_RNA) where: Base-Base interactions energy: -416.249 where: short stacking energy: -164.323 Base-Backbone interact. energy: -0.002 local terms energy: -161.569307 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -572.099632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.099632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.250798 (E_RNA) where: Base-Base interactions energy: -410.165 where: short stacking energy: -154.463 Base-Backbone interact. energy: -0.001 local terms energy: -162.085032 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -51.008 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: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -576.608513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.608513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.026747 (E_RNA) where: Base-Base interactions energy: -415.605 where: short stacking energy: -160.460 Base-Backbone interact. energy: -0.002 local terms energy: -161.789892 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -553.144362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.144362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.566472 (E_RNA) where: Base-Base interactions energy: -410.746 where: short stacking energy: -154.787 Base-Backbone interact. energy: -0.004 local terms energy: -142.816916 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -559.073066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.073066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.231282 (E_RNA) where: Base-Base interactions energy: -412.224 where: short stacking energy: -158.121 Base-Backbone interact. energy: -0.001 local terms energy: -147.006259 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -540.261766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.261766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.668909 (E_RNA) where: Base-Base interactions energy: -385.188 where: short stacking energy: -153.217 Base-Backbone interact. energy: -0.003 local terms energy: -155.477845 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -48.148 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: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -535.278173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.278173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.967741 (E_RNA) where: Base-Base interactions energy: -385.650 where: short stacking energy: -146.548 Base-Backbone interact. energy: -0.147 local terms energy: -150.283019 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -469.547634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.547634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.809049 (E_RNA) where: Base-Base interactions energy: -354.467 where: short stacking energy: -129.446 Base-Backbone interact. energy: 5.508 local terms energy: -121.850702 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -590.131654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.131654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.412498 (E_RNA) where: Base-Base interactions energy: -428.694 where: short stacking energy: -163.706 Base-Backbone interact. energy: 0.077 local terms energy: -161.795242 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -586.052164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.052164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.440236 (E_RNA) where: Base-Base interactions energy: -425.261 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.001 local terms energy: -161.178482 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -586.749420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.749420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.340336 (E_RNA) where: Base-Base interactions energy: -425.220 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.003 local terms energy: -162.117066 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -573.801428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.801428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.004466 (E_RNA) where: Base-Base interactions energy: -423.154 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.001 local terms energy: -150.849376 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -50.112 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: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -566.536572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.536572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.609851 (E_RNA) where: Base-Base interactions energy: -413.469 where: short stacking energy: -154.173 Base-Backbone interact. energy: -0.001 local terms energy: -153.138958 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -49.740 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: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -570.670596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.670596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.147687 (E_RNA) where: Base-Base interactions energy: -413.428 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.006 local terms energy: -157.713606 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -556.862537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.862537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.374765 (E_RNA) where: Base-Base interactions energy: -409.994 where: short stacking energy: -157.784 Base-Backbone interact. energy: -0.033 local terms energy: -147.347812 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -49.412 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: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -544.762001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.762001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.074454 (E_RNA) where: Base-Base interactions energy: -400.637 where: short stacking energy: -153.773 Base-Backbone interact. energy: -0.002 local terms energy: -144.435422 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -542.161685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.161685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.630063 (E_RNA) where: Base-Base interactions energy: -402.257 where: short stacking energy: -150.020 Base-Backbone interact. energy: -0.005 local terms energy: -140.368271 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -49.437 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: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -472.452609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.452609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.009304 (E_RNA) where: Base-Base interactions energy: -352.147 where: short stacking energy: -132.287 Base-Backbone interact. energy: -1.167 local terms energy: -121.695314 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 2.557 (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: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -588.294955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.294955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.934584 (E_RNA) where: Base-Base interactions energy: -419.800 where: short stacking energy: -161.606 Base-Backbone interact. energy: -0.000 local terms energy: -169.134415 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -51.308 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: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -587.698790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.698790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.879487 (E_RNA) where: Base-Base interactions energy: -432.936 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.001 local terms energy: -154.942418 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -51.739 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: 274 Temperature: 1.000000 Total energy: -578.412635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.412635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.794230 (E_RNA) where: Base-Base interactions energy: -419.627 where: short stacking energy: -168.227 Base-Backbone interact. energy: -0.298 local terms energy: -158.869052 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -573.890040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.890040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.084259 (E_RNA) where: Base-Base interactions energy: -420.945 where: short stacking energy: -160.777 Base-Backbone interact. energy: -0.001 local terms energy: -153.138251 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -50.410 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: 274 Temperature: 1.100000 Total energy: -571.990485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.990485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.420021 (E_RNA) where: Base-Base interactions energy: -418.876 where: short stacking energy: -163.574 Base-Backbone interact. energy: -0.041 local terms energy: -153.502486 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -555.263881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.263881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.422093 (E_RNA) where: Base-Base interactions energy: -401.605 where: short stacking energy: -151.368 Base-Backbone interact. energy: -0.001 local terms energy: -153.815645 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -555.102318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.102318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.416962 (E_RNA) where: Base-Base interactions energy: -406.004 where: short stacking energy: -153.641 Base-Backbone interact. energy: -0.123 local terms energy: -149.290172 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -539.906985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.906985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.265286 (E_RNA) where: Base-Base interactions energy: -393.687 where: short stacking energy: -148.695 Base-Backbone interact. energy: -0.589 local terms energy: -145.990073 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -43.474 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -538.813449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.813449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.525185 (E_RNA) where: Base-Base interactions energy: -394.169 where: short stacking energy: -145.928 Base-Backbone interact. energy: -0.003 local terms energy: -145.352742 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -48.331 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: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -463.790307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.790307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.386243 (E_RNA) where: Base-Base interactions energy: -342.806 where: short stacking energy: -136.092 Base-Backbone interact. energy: -0.418 local terms energy: -122.162586 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -586.880285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.880285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.238094 (E_RNA) where: Base-Base interactions energy: -420.974 where: short stacking energy: -162.331 Base-Backbone interact. energy: -0.018 local terms energy: -166.246755 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -51.593 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: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -576.162092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.162092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.514993 (E_RNA) where: Base-Base interactions energy: -420.934 where: short stacking energy: -160.525 Base-Backbone interact. energy: -0.002 local terms energy: -155.578470 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -575.761839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.761839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.907053 (E_RNA) where: Base-Base interactions energy: -413.315 where: short stacking energy: -163.011 Base-Backbone interact. energy: -0.631 local terms energy: -161.960862 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -565.575104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.575104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.705893 (E_RNA) where: Base-Base interactions energy: -408.695 where: short stacking energy: -160.526 Base-Backbone interact. energy: -0.010 local terms energy: -157.000460 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -564.048928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.048928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.440869 (E_RNA) where: Base-Base interactions energy: -409.294 where: short stacking energy: -156.640 Base-Backbone interact. energy: -0.631 local terms energy: -154.516180 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -564.985279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.985279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.161886 (E_RNA) where: Base-Base interactions energy: -419.507 where: short stacking energy: -161.410 Base-Backbone interact. energy: -0.001 local terms energy: -145.776623 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -546.131543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.131543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.634351 (E_RNA) where: Base-Base interactions energy: -400.388 where: short stacking energy: -157.567 Base-Backbone interact. energy: -0.028 local terms energy: -146.218626 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -48.103 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: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -540.910529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.910529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.417703 (E_RNA) where: Base-Base interactions energy: -390.875 where: short stacking energy: -148.285 Base-Backbone interact. energy: -0.001 local terms energy: -150.541526 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -45.094 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: 275 Temperature: 1.300000 Total energy: -545.481749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.481749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.753636 (E_RNA) where: Base-Base interactions energy: -401.334 where: short stacking energy: -154.117 Base-Backbone interact. energy: 1.796 local terms energy: -146.215371 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -50.910 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: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -450.386436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.386436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.274130 (E_RNA) where: Base-Base interactions energy: -335.706 where: short stacking energy: -127.726 Base-Backbone interact. energy: -0.101 local terms energy: -119.466427 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 4.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -595.388057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.388057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.525638 (E_RNA) where: Base-Base interactions energy: -436.755 where: short stacking energy: -172.280 Base-Backbone interact. energy: -0.041 local terms energy: -158.730021 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -49.629 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: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -592.152002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.152002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.325250 (E_RNA) where: Base-Base interactions energy: -425.515 where: short stacking energy: -166.728 Base-Backbone interact. energy: -0.285 local terms energy: -167.571934 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -579.869937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.869937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.524034 (E_RNA) where: Base-Base interactions energy: -418.273 where: short stacking energy: -161.588 Base-Backbone interact. energy: -0.239 local terms energy: -162.098698 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -574.033981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.033981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.329795 (E_RNA) where: Base-Base interactions energy: -416.658 where: short stacking energy: -156.903 Base-Backbone interact. energy: -0.000 local terms energy: -157.671003 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -582.102284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.102284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.310233 (E_RNA) where: Base-Base interactions energy: -423.345 where: short stacking energy: -167.429 Base-Backbone interact. energy: -0.000 local terms energy: -158.992227 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -567.937265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.937265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.214687 (E_RNA) where: Base-Base interactions energy: -411.346 where: short stacking energy: -155.582 Base-Backbone interact. energy: -0.645 local terms energy: -156.224118 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -51.723 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: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -544.880427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.880427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.099961 (E_RNA) where: Base-Base interactions energy: -403.301 where: short stacking energy: -148.107 Base-Backbone interact. energy: -0.018 local terms energy: -141.780162 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -44.372 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: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -543.642395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.642395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.443145 (E_RNA) where: Base-Base interactions energy: -390.409 where: short stacking energy: -151.401 Base-Backbone interact. energy: -0.003 local terms energy: -154.030579 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -476.948496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.948496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.356580 (E_RNA) where: Base-Base interactions energy: -349.711 where: short stacking energy: -133.886 Base-Backbone interact. energy: -0.861 local terms energy: -131.594044 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -34.869 Dist. restrs. and SS energy: 4.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -527.292187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.292187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.816088 (E_RNA) where: Base-Base interactions energy: -395.768 where: short stacking energy: -147.433 Base-Backbone interact. energy: 1.750 local terms energy: -133.798648 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -594.640781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.640781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.748148 (E_RNA) where: Base-Base interactions energy: -428.468 where: short stacking energy: -167.161 Base-Backbone interact. energy: -0.002 local terms energy: -166.278041 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -586.832797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.832797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.989470 (E_RNA) where: Base-Base interactions energy: -433.249 where: short stacking energy: -166.172 Base-Backbone interact. energy: 0.841 local terms energy: -154.580674 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -582.327430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.327430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.387967 (E_RNA) where: Base-Base interactions energy: -424.130 where: short stacking energy: -161.529 Base-Backbone interact. energy: -0.240 local terms energy: -158.018031 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -48.884 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: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -575.193138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.193138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.686122 (E_RNA) where: Base-Base interactions energy: -406.460 where: short stacking energy: -158.844 Base-Backbone interact. energy: -0.003 local terms energy: -169.223189 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -565.624132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.624132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.033279 (E_RNA) where: Base-Base interactions energy: -408.569 where: short stacking energy: -161.782 Base-Backbone interact. energy: -0.211 local terms energy: -157.252780 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -538.927041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.927041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.232804 (E_RNA) where: Base-Base interactions energy: -407.094 where: short stacking energy: -152.769 Base-Backbone interact. energy: -0.002 local terms energy: -132.136278 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -561.427500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.427500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.568608 (E_RNA) where: Base-Base interactions energy: -405.040 where: short stacking energy: -159.300 Base-Backbone interact. energy: -0.001 local terms energy: -156.527877 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -49.587 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: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -550.515739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.515739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.771249 (E_RNA) where: Base-Base interactions energy: -398.933 where: short stacking energy: -155.760 Base-Backbone interact. energy: -0.002 local terms energy: -151.836348 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -50.913 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: 9, replica: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -482.710172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.710172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.865903 (E_RNA) where: Base-Base interactions energy: -342.642 where: short stacking energy: -124.924 Base-Backbone interact. energy: -1.922 local terms energy: -140.779447 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -526.105718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.105718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.746735 (E_RNA) where: Base-Base interactions energy: -393.770 where: short stacking energy: -147.963 Base-Backbone interact. energy: -0.014 local terms energy: -133.794903 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -594.305463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.305463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.431032 (E_RNA) where: Base-Base interactions energy: -426.623 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.124 local terms energy: -167.684493 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -52.137 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: 278 Temperature: 0.950000 Total energy: -590.054123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.054123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.552062 (E_RNA) where: Base-Base interactions energy: -423.267 where: short stacking energy: -167.292 Base-Backbone interact. energy: -0.007 local terms energy: -167.278406 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -50.037 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: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -585.426132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.426132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.543968 (E_RNA) where: Base-Base interactions energy: -425.039 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.000 local terms energy: -160.504364 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -50.313 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: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -580.039428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.039428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.612678 (E_RNA) where: Base-Base interactions energy: -420.379 where: short stacking energy: -161.814 Base-Backbone interact. energy: -0.165 local terms energy: -160.136721 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -564.115567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.115567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.164953 (E_RNA) where: Base-Base interactions energy: -415.054 where: short stacking energy: -159.665 Base-Backbone interact. energy: -0.160 local terms energy: -148.950789 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -51.467 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: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -560.149560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.149560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.202491 (E_RNA) where: Base-Base interactions energy: -416.296 where: short stacking energy: -160.373 Base-Backbone interact. energy: -0.001 local terms energy: -146.486176 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.581 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -555.667367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.667367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.315874 (E_RNA) where: Base-Base interactions energy: -402.317 where: short stacking energy: -157.030 Base-Backbone interact. energy: -0.001 local terms energy: -154.314628 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -558.552011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.552011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.985245 (E_RNA) where: Base-Base interactions energy: -406.814 where: short stacking energy: -154.545 Base-Backbone interact. energy: -0.001 local terms energy: -152.170765 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -50.691 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: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -521.955190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.955190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.530612 (E_RNA) where: Base-Base interactions energy: -378.159 where: short stacking energy: -140.195 Base-Backbone interact. energy: -0.005 local terms energy: -144.367326 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -48.000 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: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -469.297706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.297706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.355472 (E_RNA) where: Base-Base interactions energy: -351.599 where: short stacking energy: -128.294 Base-Backbone interact. energy: 2.321 local terms energy: -122.901908 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -589.077881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.077881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.205319 (E_RNA) where: Base-Base interactions energy: -424.133 where: short stacking energy: -166.579 Base-Backbone interact. energy: -0.001 local terms energy: -165.071539 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -584.888924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.888924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.991385 (E_RNA) where: Base-Base interactions energy: -420.673 where: short stacking energy: -163.537 Base-Backbone interact. energy: -0.042 local terms energy: -164.276281 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -582.972626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.972626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.168606 (E_RNA) where: Base-Base interactions energy: -425.071 where: short stacking energy: -164.383 Base-Backbone interact. energy: -0.004 local terms energy: -158.093409 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -564.624498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.624498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.696144 (E_RNA) where: Base-Base interactions energy: -416.049 where: short stacking energy: -160.643 Base-Backbone interact. energy: -0.240 local terms energy: -148.407394 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -50.347 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: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -564.877668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.877668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.245559 (E_RNA) where: Base-Base interactions energy: -406.639 where: short stacking energy: -158.711 Base-Backbone interact. energy: -0.007 local terms energy: -159.423862 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -561.961551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.961551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.351449 (E_RNA) where: Base-Base interactions energy: -418.507 where: short stacking energy: -162.005 Base-Backbone interact. energy: -0.002 local terms energy: -143.842256 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -548.634397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.634397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.052410 (E_RNA) where: Base-Base interactions energy: -400.332 where: short stacking energy: -154.016 Base-Backbone interact. energy: -0.157 local terms energy: -148.563643 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -529.543048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.543048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.107944 (E_RNA) where: Base-Base interactions energy: -396.962 where: short stacking energy: -153.574 Base-Backbone interact. energy: -0.009 local terms energy: -133.137122 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -46.836 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: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -552.623952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.623952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.735588 (E_RNA) where: Base-Base interactions energy: -412.433 where: short stacking energy: -158.939 Base-Backbone interact. energy: -0.009 local terms energy: -140.292944 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -457.208196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.208196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.854041 (E_RNA) where: Base-Base interactions energy: -345.747 where: short stacking energy: -127.713 Base-Backbone interact. energy: 1.272 local terms energy: -113.644264 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -603.105399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.105399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.324302 (E_RNA) where: Base-Base interactions energy: -433.613 where: short stacking energy: -169.711 Base-Backbone interact. energy: -0.001 local terms energy: -169.710721 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -52.874 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: 280 Temperature: 0.950000 Total energy: -590.922732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.922732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.035127 (E_RNA) where: Base-Base interactions energy: -425.204 where: short stacking energy: -167.333 Base-Backbone interact. energy: -0.014 local terms energy: -165.817292 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -582.462006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.462006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.816914 (E_RNA) where: Base-Base interactions energy: -424.138 where: short stacking energy: -161.637 Base-Backbone interact. energy: -0.005 local terms energy: -158.674021 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -563.298390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.298390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.667389 (E_RNA) where: Base-Base interactions energy: -404.059 where: short stacking energy: -160.531 Base-Backbone interact. energy: -0.002 local terms energy: -160.606847 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -564.243064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.243064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.510605 (E_RNA) where: Base-Base interactions energy: -415.875 where: short stacking energy: -156.484 Base-Backbone interact. energy: -0.002 local terms energy: -148.633307 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -49.287 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: 280 Temperature: 1.150000 Total energy: -561.171973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.171973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.501908 (E_RNA) where: Base-Base interactions energy: -408.716 where: short stacking energy: -154.968 Base-Backbone interact. energy: -0.001 local terms energy: -152.784755 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -34.924 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -49.518 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: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -547.091603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.091603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.907266 (E_RNA) where: Base-Base interactions energy: -398.482 where: short stacking energy: -153.780 Base-Backbone interact. energy: -0.240 local terms energy: -149.185514 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -525.793307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.793307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.578586 (E_RNA) where: Base-Base interactions energy: -382.888 where: short stacking energy: -144.958 Base-Backbone interact. energy: -0.020 local terms energy: -143.670428 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -543.098695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.098695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.436803 (E_RNA) where: Base-Base interactions energy: -398.194 where: short stacking energy: -152.026 Base-Backbone interact. energy: -0.011 local terms energy: -145.232257 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -49.209 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: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -443.610162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.610162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.379970 (E_RNA) where: Base-Base interactions energy: -336.711 where: short stacking energy: -119.054 Base-Backbone interact. energy: 0.349 local terms energy: -108.018144 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -34.614 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -595.810672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.810672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.011901 (E_RNA) where: Base-Base interactions energy: -429.687 where: short stacking energy: -163.433 Base-Backbone interact. energy: -0.214 local terms energy: -166.110859 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -588.387736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.387736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.774882 (E_RNA) where: Base-Base interactions energy: -434.658 where: short stacking energy: -172.879 Base-Backbone interact. energy: -0.124 local terms energy: -153.993021 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -577.385984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.385984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.790430 (E_RNA) where: Base-Base interactions energy: -423.334 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.523 local terms energy: -153.933318 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -566.117702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.117702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.382424 (E_RNA) where: Base-Base interactions energy: -408.694 where: short stacking energy: -153.980 Base-Backbone interact. energy: -0.001 local terms energy: -157.686943 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -557.498170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.498170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.899644 (E_RNA) where: Base-Base interactions energy: -401.931 where: short stacking energy: -156.569 Base-Backbone interact. energy: -0.569 local terms energy: -155.400308 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -561.911635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.911635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.147230 (E_RNA) where: Base-Base interactions energy: -411.991 where: short stacking energy: -155.702 Base-Backbone interact. energy: -0.041 local terms energy: -150.115030 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -553.358075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.358075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.909533 (E_RNA) where: Base-Base interactions energy: -407.681 where: short stacking energy: -160.539 Base-Backbone interact. energy: -0.002 local terms energy: -146.226096 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -48.045 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: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -534.396409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.396409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.544737 (E_RNA) where: Base-Base interactions energy: -403.892 where: short stacking energy: -156.066 Base-Backbone interact. energy: -0.003 local terms energy: -130.650281 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -49.077 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: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -522.384548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.384548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.144617 (E_RNA) where: Base-Base interactions energy: -375.293 where: short stacking energy: -138.010 Base-Backbone interact. energy: -0.001 local terms energy: -148.128229 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -45.165 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -480.207648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.207648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.748382 (E_RNA) where: Base-Base interactions energy: -358.974 where: short stacking energy: -127.153 Base-Backbone interact. energy: 1.395 local terms energy: -125.577439 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -592.549646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.549646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.793339 (E_RNA) where: Base-Base interactions energy: -424.777 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.000 local terms energy: -168.016475 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -592.646495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.646495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.802713 (E_RNA) where: Base-Base interactions energy: -426.556 where: short stacking energy: -163.433 Base-Backbone interact. energy: -0.001 local terms energy: -166.245669 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -577.472815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.472815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.884004 (E_RNA) where: Base-Base interactions energy: -418.847 where: short stacking energy: -162.005 Base-Backbone interact. energy: -0.294 local terms energy: -158.742928 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -572.258996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.258996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.695163 (E_RNA) where: Base-Base interactions energy: -420.835 where: short stacking energy: -157.465 Base-Backbone interact. energy: -0.001 local terms energy: -151.939896 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -567.106047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.106047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.218443 (E_RNA) where: Base-Base interactions energy: -417.348 where: short stacking energy: -166.107 Base-Backbone interact. energy: -0.175 local terms energy: -149.906267 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -551.136828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.136828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.310059 (E_RNA) where: Base-Base interactions energy: -403.313 where: short stacking energy: -157.139 Base-Backbone interact. energy: -0.001 local terms energy: -147.996847 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -547.383642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.383642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.156531 (E_RNA) where: Base-Base interactions energy: -403.109 where: short stacking energy: -156.019 Base-Backbone interact. energy: -0.041 local terms energy: -145.640594 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -537.831135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.831135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.182524 (E_RNA) where: Base-Base interactions energy: -397.977 where: short stacking energy: -148.234 Base-Backbone interact. energy: -0.009 local terms energy: -140.196912 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -530.287468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.287468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.633147 (E_RNA) where: Base-Base interactions energy: -393.023 where: short stacking energy: -149.680 Base-Backbone interact. energy: 1.184 local terms energy: -138.793360 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -447.318312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.318312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.944870 (E_RNA) where: Base-Base interactions energy: -323.931 where: short stacking energy: -116.798 Base-Backbone interact. energy: -0.368 local terms energy: -126.645773 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -606.201019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.201019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.255290 (E_RNA) where: Base-Base interactions energy: -432.638 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.000 local terms energy: -173.616848 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -50.747 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: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -579.506895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.506895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.607156 (E_RNA) where: Base-Base interactions energy: -426.798 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.002 local terms energy: -152.806682 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -583.758707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.758707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.158321 (E_RNA) where: Base-Base interactions energy: -422.420 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.026 local terms energy: -161.712145 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -49.282 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: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -563.817098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.817098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.147264 (E_RNA) where: Base-Base interactions energy: -415.778 where: short stacking energy: -160.875 Base-Backbone interact. energy: -0.001 local terms energy: -148.368701 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -46.577 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: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -561.234114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.234114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.395213 (E_RNA) where: Base-Base interactions energy: -410.133 where: short stacking energy: -162.278 Base-Backbone interact. energy: -0.007 local terms energy: -154.819043 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.564 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -549.576781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.576781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.820326 (E_RNA) where: Base-Base interactions energy: -405.404 where: short stacking energy: -157.650 Base-Backbone interact. energy: -0.005 local terms energy: -144.411836 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -47.801 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: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -545.747342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.747342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.464634 (E_RNA) where: Base-Base interactions energy: -404.787 where: short stacking energy: -155.955 Base-Backbone interact. energy: -0.001 local terms energy: -141.826887 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -549.861597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.861597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.231896 (E_RNA) where: Base-Base interactions energy: -400.260 where: short stacking energy: -154.928 Base-Backbone interact. energy: -0.036 local terms energy: -149.935338 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -532.096293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.096293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.776383 (E_RNA) where: Base-Base interactions energy: -378.728 where: short stacking energy: -142.524 Base-Backbone interact. energy: -0.281 local terms energy: -153.767651 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -48.094 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: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -442.545287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.545287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.580740 (E_RNA) where: Base-Base interactions energy: -348.130 where: short stacking energy: -119.173 Base-Backbone interact. energy: 0.763 local terms energy: -101.213673 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -30.747 Dist. restrs. and SS energy: 6.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -593.755254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.755254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.832379 (E_RNA) where: Base-Base interactions energy: -430.977 where: short stacking energy: -171.167 Base-Backbone interact. energy: -0.001 local terms energy: -162.855110 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -51.222 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: 284 Temperature: 0.950000 Total energy: -589.661819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.661819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.842590 (E_RNA) where: Base-Base interactions energy: -420.186 where: short stacking energy: -162.269 Base-Backbone interact. energy: -0.003 local terms energy: -169.652721 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -49.703 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: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -577.170233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.170233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.599452 (E_RNA) where: Base-Base interactions energy: -420.380 where: short stacking energy: -161.282 Base-Backbone interact. energy: -0.001 local terms energy: -157.219033 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -580.824102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.824102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.996293 (E_RNA) where: Base-Base interactions energy: -423.689 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.001 local terms energy: -157.306765 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -563.979006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.979006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.338605 (E_RNA) where: Base-Base interactions energy: -415.857 where: short stacking energy: -160.576 Base-Backbone interact. energy: -0.176 local terms energy: -148.306156 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -47.969 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: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -551.211052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.211052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.927394 (E_RNA) where: Base-Base interactions energy: -410.407 where: short stacking energy: -154.385 Base-Backbone interact. energy: -0.243 local terms energy: -141.277876 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -48.857 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: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -551.759749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.759749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.198941 (E_RNA) where: Base-Base interactions energy: -403.401 where: short stacking energy: -157.153 Base-Backbone interact. energy: -0.046 local terms energy: -148.751997 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -48.060 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: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -546.213393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.213393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.783804 (E_RNA) where: Base-Base interactions energy: -400.792 where: short stacking energy: -147.642 Base-Backbone interact. energy: -0.579 local terms energy: -145.924409 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -539.911747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.911747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.691794 (E_RNA) where: Base-Base interactions energy: -404.372 where: short stacking energy: -154.396 Base-Backbone interact. energy: -0.004 local terms energy: -136.316061 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -449.449307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.449307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.746297 (E_RNA) where: Base-Base interactions energy: -346.039 where: short stacking energy: -134.228 Base-Backbone interact. energy: 1.471 local terms energy: -108.177536 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -591.994161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.994161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.267641 (E_RNA) where: Base-Base interactions energy: -424.860 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.004 local terms energy: -167.403659 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -51.609 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: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -586.609240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.609240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.726206 (E_RNA) where: Base-Base interactions energy: -428.861 where: short stacking energy: -170.315 Base-Backbone interact. energy: -0.241 local terms energy: -157.623917 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -577.943350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.943350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.486348 (E_RNA) where: Base-Base interactions energy: -419.035 where: short stacking energy: -157.386 Base-Backbone interact. energy: -0.002 local terms energy: -159.449206 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -49.851 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: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -564.421390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.421390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.706747 (E_RNA) where: Base-Base interactions energy: -416.194 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.003 local terms energy: -148.509977 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -49.509 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: 285 Temperature: 1.100000 Total energy: -571.428830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.428830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.640466 (E_RNA) where: Base-Base interactions energy: -430.083 where: short stacking energy: -166.993 Base-Backbone interact. energy: -0.122 local terms energy: -141.435089 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -549.226877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.226877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.418790 (E_RNA) where: Base-Base interactions energy: -407.691 where: short stacking energy: -152.200 Base-Backbone interact. energy: -0.002 local terms energy: -141.725190 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -44.917 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -544.104044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.104044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.907083 (E_RNA) where: Base-Base interactions energy: -391.862 where: short stacking energy: -154.222 Base-Backbone interact. energy: 0.403 local terms energy: -153.448167 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -528.703445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.703445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.997036 (E_RNA) where: Base-Base interactions energy: -400.496 where: short stacking energy: -150.886 Base-Backbone interact. energy: -0.011 local terms energy: -128.490580 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -49.732 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: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -561.366050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.366050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.556419 (E_RNA) where: Base-Base interactions energy: -414.420 where: short stacking energy: -158.865 Base-Backbone interact. energy: -0.003 local terms energy: -147.133223 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -48.655 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: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -429.334339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.334339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.880531 (E_RNA) where: Base-Base interactions energy: -328.052 where: short stacking energy: -121.085 Base-Backbone interact. energy: 1.582 local terms energy: -106.410000 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -592.746024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.746024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.081897 (E_RNA) where: Base-Base interactions energy: -431.100 where: short stacking energy: -167.051 Base-Backbone interact. energy: -0.041 local terms energy: -161.940538 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -583.043469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.043469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.265412 (E_RNA) where: Base-Base interactions energy: -412.095 where: short stacking energy: -166.145 Base-Backbone interact. energy: -0.001 local terms energy: -171.169757 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -51.407 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: 286 Temperature: 1.000000 Total energy: -577.529133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.529133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.985894 (E_RNA) where: Base-Base interactions energy: -413.388 where: short stacking energy: -157.467 Base-Backbone interact. energy: -0.009 local terms energy: -164.589088 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -50.401 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: 286 Temperature: 1.050000 Total energy: -563.529003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.529003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.767073 (E_RNA) where: Base-Base interactions energy: -409.518 where: short stacking energy: -158.728 Base-Backbone interact. energy: -0.243 local terms energy: -154.006447 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -571.505767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.505767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.194499 (E_RNA) where: Base-Base interactions energy: -416.699 where: short stacking energy: -163.747 Base-Backbone interact. energy: -0.001 local terms energy: -155.493616 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -551.551827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.551827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.991795 (E_RNA) where: Base-Base interactions energy: -410.681 where: short stacking energy: -159.815 Base-Backbone interact. energy: -0.000 local terms energy: -141.310200 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -46.200 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: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -546.622814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.622814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.955028 (E_RNA) where: Base-Base interactions energy: -391.917 where: short stacking energy: -153.879 Base-Backbone interact. energy: -0.027 local terms energy: -155.011907 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -543.802372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.802372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.472589 (E_RNA) where: Base-Base interactions energy: -395.103 where: short stacking energy: -152.599 Base-Backbone interact. energy: 0.953 local terms energy: -150.322626 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -51.801 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -533.284977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.284977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.847688 (E_RNA) where: Base-Base interactions energy: -394.717 where: short stacking energy: -145.519 Base-Backbone interact. energy: -0.001 local terms energy: -139.129550 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -456.060583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.060583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.305805 (E_RNA) where: Base-Base interactions energy: -347.092 where: short stacking energy: -129.012 Base-Backbone interact. energy: 3.630 local terms energy: -113.843252 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -591.075746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.075746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.373779 (E_RNA) where: Base-Base interactions energy: -424.443 where: short stacking energy: -165.168 Base-Backbone interact. energy: -0.156 local terms energy: -166.774483 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -50.053 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: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -587.841832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.841832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.078648 (E_RNA) where: Base-Base interactions energy: -417.364 where: short stacking energy: -159.777 Base-Backbone interact. energy: -0.000 local terms energy: -170.714238 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -570.847782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.847782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.372098 (E_RNA) where: Base-Base interactions energy: -415.168 where: short stacking energy: -164.152 Base-Backbone interact. energy: -0.126 local terms energy: -156.078073 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -48.123 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: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -569.946431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.946431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.221721 (E_RNA) where: Base-Base interactions energy: -410.031 where: short stacking energy: -153.688 Base-Backbone interact. energy: -0.002 local terms energy: -160.189005 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -48.052 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: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -565.575578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.575578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.956404 (E_RNA) where: Base-Base interactions energy: -414.587 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.003 local terms energy: -151.366726 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -47.997 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: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -559.281965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.281965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.927247 (E_RNA) where: Base-Base interactions energy: -408.115 where: short stacking energy: -153.408 Base-Backbone interact. energy: -0.002 local terms energy: -151.809590 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -551.680566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.680566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.268069 (E_RNA) where: Base-Base interactions energy: -408.014 where: short stacking energy: -160.367 Base-Backbone interact. energy: 3.868 local terms energy: -148.121625 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -537.375328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.375328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.731360 (E_RNA) where: Base-Base interactions energy: -396.733 where: short stacking energy: -151.837 Base-Backbone interact. energy: -0.002 local terms energy: -140.996483 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -45.115 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: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -539.589703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.589703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.778861 (E_RNA) where: Base-Base interactions energy: -391.799 where: short stacking energy: -146.092 Base-Backbone interact. energy: -0.005 local terms energy: -147.975733 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -49.053 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: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -480.652799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.652799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.129621 (E_RNA) where: Base-Base interactions energy: -359.250 where: short stacking energy: -135.621 Base-Backbone interact. energy: -0.301 local terms energy: -121.578447 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -37.189 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: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -582.935786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.935786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.998127 (E_RNA) where: Base-Base interactions energy: -415.802 where: short stacking energy: -162.656 Base-Backbone interact. energy: -0.004 local terms energy: -167.192377 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -51.016 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: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -584.142061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.142061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.251688 (E_RNA) where: Base-Base interactions energy: -421.652 where: short stacking energy: -161.806 Base-Backbone interact. energy: -0.001 local terms energy: -162.598688 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -49.453 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: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -578.498371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.498371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.925087 (E_RNA) where: Base-Base interactions energy: -418.969 where: short stacking energy: -164.312 Base-Backbone interact. energy: -0.047 local terms energy: -159.909399 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -574.179759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.179759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.402704 (E_RNA) where: Base-Base interactions energy: -414.930 where: short stacking energy: -165.419 Base-Backbone interact. energy: -0.001 local terms energy: -159.470794 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -572.799298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.799298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.162472 (E_RNA) where: Base-Base interactions energy: -414.089 where: short stacking energy: -157.892 Base-Backbone interact. energy: -0.001 local terms energy: -159.300540 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -569.126012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.126012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.430943 (E_RNA) where: Base-Base interactions energy: -420.736 where: short stacking energy: -157.239 Base-Backbone interact. energy: -0.002 local terms energy: -148.692715 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -48.722 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: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -554.863392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.863392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.555243 (E_RNA) where: Base-Base interactions energy: -403.939 where: short stacking energy: -154.157 Base-Backbone interact. energy: -0.012 local terms energy: -151.603980 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -544.600221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.600221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.783140 (E_RNA) where: Base-Base interactions energy: -406.164 where: short stacking energy: -154.412 Base-Backbone interact. energy: -0.001 local terms energy: -138.617837 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -48.666 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: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -528.970408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.970408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.426728 (E_RNA) where: Base-Base interactions energy: -397.687 where: short stacking energy: -154.004 Base-Backbone interact. energy: -0.012 local terms energy: -131.728584 where: bonds (distance) C4'-P energy: -10.114 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -503.294248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.294248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.301758 (E_RNA) where: Base-Base interactions energy: -374.340 where: short stacking energy: -137.383 Base-Backbone interact. energy: 1.562 local terms energy: -132.643724 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 1.008 (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: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -594.656682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.656682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.859528 (E_RNA) where: Base-Base interactions energy: -428.219 where: short stacking energy: -170.274 Base-Backbone interact. energy: -0.001 local terms energy: -166.640148 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -51.268 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: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -592.001622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.001622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.384369 (E_RNA) where: Base-Base interactions energy: -432.358 where: short stacking energy: -169.271 Base-Backbone interact. energy: -0.001 local terms energy: -160.025130 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -590.918547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.918547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.079013 (E_RNA) where: Base-Base interactions energy: -421.543 where: short stacking energy: -164.714 Base-Backbone interact. energy: -0.001 local terms energy: -169.534904 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -51.729 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: 289 Temperature: 1.050000 Total energy: -578.076530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.076530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.504649 (E_RNA) where: Base-Base interactions energy: -418.548 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.001 local terms energy: -160.087726 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -570.966103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.966103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.137480 (E_RNA) where: Base-Base interactions energy: -424.096 where: short stacking energy: -165.968 Base-Backbone interact. energy: -0.001 local terms energy: -147.468967 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -551.640088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.640088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.915452 (E_RNA) where: Base-Base interactions energy: -401.514 where: short stacking energy: -155.593 Base-Backbone interact. energy: -0.015 local terms energy: -150.386384 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -48.430 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: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -555.937917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.937917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.324296 (E_RNA) where: Base-Base interactions energy: -407.898 where: short stacking energy: -159.423 Base-Backbone interact. energy: -0.001 local terms energy: -150.311644 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -540.560057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.560057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.953548 (E_RNA) where: Base-Base interactions energy: -402.926 where: short stacking energy: -158.329 Base-Backbone interact. energy: -0.595 local terms energy: -137.432587 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -530.151013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.151013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.528024 (E_RNA) where: Base-Base interactions energy: -391.324 where: short stacking energy: -151.744 Base-Backbone interact. energy: -0.003 local terms energy: -139.201380 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -48.583 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: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -489.483933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.483933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.417934 (E_RNA) where: Base-Base interactions energy: -375.402 where: short stacking energy: -144.128 Base-Backbone interact. energy: 0.878 local terms energy: -119.067253 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.173 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -591.870859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.870859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.015739 (E_RNA) where: Base-Base interactions energy: -432.473 where: short stacking energy: -165.147 Base-Backbone interact. energy: -0.000 local terms energy: -159.542492 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -583.442372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.442372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.943466 (E_RNA) where: Base-Base interactions energy: -419.719 where: short stacking energy: -158.209 Base-Backbone interact. energy: -0.004 local terms energy: -164.219789 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -50.447 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: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -573.447433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.447433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.698086 (E_RNA) where: Base-Base interactions energy: -420.522 where: short stacking energy: -161.559 Base-Backbone interact. energy: -0.001 local terms energy: -153.174204 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -49.104 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: 290 Temperature: 1.050000 Total energy: -569.227360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.227360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.386795 (E_RNA) where: Base-Base interactions energy: -408.212 where: short stacking energy: -156.382 Base-Backbone interact. energy: 0.390 local terms energy: -161.565336 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -571.664080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.664080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.992919 (E_RNA) where: Base-Base interactions energy: -412.546 where: short stacking energy: -160.421 Base-Backbone interact. energy: -0.003 local terms energy: -159.443723 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -562.555946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.555946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.671113 (E_RNA) where: Base-Base interactions energy: -406.201 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.000 local terms energy: -156.469443 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -48.237 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: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -565.140428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.140428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.694335 (E_RNA) where: Base-Base interactions energy: -407.649 where: short stacking energy: -158.657 Base-Backbone interact. energy: -0.045 local terms energy: -158.000226 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -50.768 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: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -545.846076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.846076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.225127 (E_RNA) where: Base-Base interactions energy: -399.170 where: short stacking energy: -154.244 Base-Backbone interact. energy: -0.158 local terms energy: -146.896960 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -49.118 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: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -504.015109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.015109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.075867 (E_RNA) where: Base-Base interactions energy: -373.534 where: short stacking energy: -141.562 Base-Backbone interact. energy: 2.396 local terms energy: -134.034630 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -513.378657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.378657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.021394 (E_RNA) where: Base-Base interactions energy: -377.055 where: short stacking energy: -140.133 Base-Backbone interact. energy: -0.043 local terms energy: -136.923651 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -594.663306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.663306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.912882 (E_RNA) where: Base-Base interactions energy: -421.466 where: short stacking energy: -165.521 Base-Backbone interact. energy: -0.002 local terms energy: -173.444610 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -584.684776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.684776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.940570 (E_RNA) where: Base-Base interactions energy: -419.969 where: short stacking energy: -164.854 Base-Backbone interact. energy: -0.000 local terms energy: -164.971686 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -581.558916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.558916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.758393 (E_RNA) where: Base-Base interactions energy: -416.231 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.303 local terms energy: -165.224845 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -566.320849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.320849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.841938 (E_RNA) where: Base-Base interactions energy: -405.252 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.045 local terms energy: -161.545293 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -566.119930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.119930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.255916 (E_RNA) where: Base-Base interactions energy: -413.683 where: short stacking energy: -159.754 Base-Backbone interact. energy: -0.214 local terms energy: -152.358043 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -48.824 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: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -563.439131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.439131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.881006 (E_RNA) where: Base-Base interactions energy: -407.649 where: short stacking energy: -156.566 Base-Backbone interact. energy: -0.003 local terms energy: -156.882462 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -554.049561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.049561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.647401 (E_RNA) where: Base-Base interactions energy: -408.788 where: short stacking energy: -160.337 Base-Backbone interact. energy: -0.572 local terms energy: -145.287545 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -543.929221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.929221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.283103 (E_RNA) where: Base-Base interactions energy: -394.726 where: short stacking energy: -153.241 Base-Backbone interact. energy: -0.255 local terms energy: -149.301734 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -48.222 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: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -471.236802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.236802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.995656 (E_RNA) where: Base-Base interactions energy: -350.520 where: short stacking energy: -134.955 Base-Backbone interact. energy: -0.607 local terms energy: -123.802013 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.933 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -517.352838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.352838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.169739 (E_RNA) where: Base-Base interactions energy: -379.601 where: short stacking energy: -144.625 Base-Backbone interact. energy: -0.004 local terms energy: -138.565187 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -589.140521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.140521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.336137 (E_RNA) where: Base-Base interactions energy: -429.016 where: short stacking energy: -167.619 Base-Backbone interact. energy: -0.002 local terms energy: -160.318444 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -590.235117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.235117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.440066 (E_RNA) where: Base-Base interactions energy: -428.214 where: short stacking energy: -170.598 Base-Backbone interact. energy: -0.000 local terms energy: -162.225619 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -50.961 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: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -589.011545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.011545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.177315 (E_RNA) where: Base-Base interactions energy: -428.474 where: short stacking energy: -171.359 Base-Backbone interact. energy: -0.001 local terms energy: -160.702343 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -52.810 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: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -570.061399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.061399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.424472 (E_RNA) where: Base-Base interactions energy: -421.639 where: short stacking energy: -158.999 Base-Backbone interact. energy: -0.291 local terms energy: -148.494153 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -49.435 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: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -571.626361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.626361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.391026 (E_RNA) where: Base-Base interactions energy: -412.777 where: short stacking energy: -161.289 Base-Backbone interact. energy: -0.177 local terms energy: -159.436453 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -558.822594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.822594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.018639 (E_RNA) where: Base-Base interactions energy: -414.305 where: short stacking energy: -161.083 Base-Backbone interact. energy: -0.011 local terms energy: -144.702952 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -49.626 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: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -560.440235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.440235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.072040 (E_RNA) where: Base-Base interactions energy: -403.743 where: short stacking energy: -147.961 Base-Backbone interact. energy: -0.001 local terms energy: -157.328626 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -548.570100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.570100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.166234 (E_RNA) where: Base-Base interactions energy: -408.838 where: short stacking energy: -159.394 Base-Backbone interact. energy: -0.161 local terms energy: -140.166300 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -495.291008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.291008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.928654 (E_RNA) where: Base-Base interactions energy: -365.835 where: short stacking energy: -134.657 Base-Backbone interact. energy: -0.146 local terms energy: -129.947863 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -479.156314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.156314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.079772 (E_RNA) where: Base-Base interactions energy: -367.214 where: short stacking energy: -139.174 Base-Backbone interact. energy: -0.893 local terms energy: -113.583489 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -588.881935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.881935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.077037 (E_RNA) where: Base-Base interactions energy: -426.611 where: short stacking energy: -165.640 Base-Backbone interact. energy: -0.006 local terms energy: -162.459941 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -52.671 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: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -585.585774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.585774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.880180 (E_RNA) where: Base-Base interactions energy: -425.988 where: short stacking energy: -159.668 Base-Backbone interact. energy: -0.002 local terms energy: -159.890738 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -587.614819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.614819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.714600 (E_RNA) where: Base-Base interactions energy: -431.758 where: short stacking energy: -169.427 Base-Backbone interact. energy: -0.001 local terms energy: -155.955160 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -557.186622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.186622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.547702 (E_RNA) where: Base-Base interactions energy: -399.917 where: short stacking energy: -153.791 Base-Backbone interact. energy: 0.867 local terms energy: -158.497884 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -50.717 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: 293 Temperature: 1.100000 Total energy: -573.942019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.942019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.339960 (E_RNA) where: Base-Base interactions energy: -417.531 where: short stacking energy: -163.214 Base-Backbone interact. energy: -0.000 local terms energy: -157.129150 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -560.446519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.446519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.929973 (E_RNA) where: Base-Base interactions energy: -408.000 where: short stacking energy: -156.995 Base-Backbone interact. energy: 0.097 local terms energy: -153.026686 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -50.974 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: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -550.618654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.618654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.827257 (E_RNA) where: Base-Base interactions energy: -407.247 where: short stacking energy: -157.698 Base-Backbone interact. energy: -0.001 local terms energy: -143.578918 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -546.020564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.020564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.554061 (E_RNA) where: Base-Base interactions energy: -405.029 where: short stacking energy: -157.851 Base-Backbone interact. energy: -0.001 local terms energy: -141.523943 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -513.240290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.240290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.814947 (E_RNA) where: Base-Base interactions energy: -378.650 where: short stacking energy: -140.851 Base-Backbone interact. energy: -0.032 local terms energy: -135.132558 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -44.151 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: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -465.566639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.566639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.290454 (E_RNA) where: Base-Base interactions energy: -343.378 where: short stacking energy: -125.541 Base-Backbone interact. energy: 5.686 local terms energy: -129.598585 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 1.724 (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: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -593.403212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.403212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.552962 (E_RNA) where: Base-Base interactions energy: -431.164 where: short stacking energy: -170.268 Base-Backbone interact. energy: -0.005 local terms energy: -162.383991 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -52.042 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -584.293818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.293818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.723232 (E_RNA) where: Base-Base interactions energy: -419.469 where: short stacking energy: -159.374 Base-Backbone interact. energy: -0.000 local terms energy: -165.254272 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -50.326 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: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -578.245158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.245158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.273304 (E_RNA) where: Base-Base interactions energy: -420.415 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.001 local terms energy: -157.857565 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -572.062430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.062430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.203384 (E_RNA) where: Base-Base interactions energy: -416.176 where: short stacking energy: -157.247 Base-Backbone interact. energy: -0.002 local terms energy: -156.025325 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -51.040 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: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -566.050448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.050448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.170305 (E_RNA) where: Base-Base interactions energy: -413.366 where: short stacking energy: -163.143 Base-Backbone interact. energy: -0.001 local terms energy: -153.079527 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -552.791573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.791573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.201832 (E_RNA) where: Base-Base interactions energy: -400.592 where: short stacking energy: -147.737 Base-Backbone interact. energy: 1.793 local terms energy: -154.403101 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -546.504001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.504001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.072607 (E_RNA) where: Base-Base interactions energy: -406.043 where: short stacking energy: -160.729 Base-Backbone interact. energy: -0.002 local terms energy: -141.027994 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -48.011 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: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -539.323840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.323840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.208840 (E_RNA) where: Base-Base interactions energy: -389.756 where: short stacking energy: -148.834 Base-Backbone interact. energy: -0.011 local terms energy: -150.442122 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -47.277 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: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -524.955100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.955100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.576776 (E_RNA) where: Base-Base interactions energy: -387.083 where: short stacking energy: -147.605 Base-Backbone interact. energy: -0.211 local terms energy: -138.283603 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -493.630101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.630101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.925856 (E_RNA) where: Base-Base interactions energy: -370.370 where: short stacking energy: -138.343 Base-Backbone interact. energy: 0.291 local terms energy: -126.635755 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.789 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -587.140413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.140413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.653076 (E_RNA) where: Base-Base interactions energy: -424.833 where: short stacking energy: -164.613 Base-Backbone interact. energy: -0.156 local terms energy: -162.663930 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -50.344 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: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -589.651161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.651161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.800678 (E_RNA) where: Base-Base interactions energy: -424.483 where: short stacking energy: -163.952 Base-Backbone interact. energy: -0.002 local terms energy: -165.413872 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -586.154717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.154717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.503632 (E_RNA) where: Base-Base interactions energy: -427.043 where: short stacking energy: -166.692 Base-Backbone interact. energy: -0.000 local terms energy: -159.460589 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -585.333367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.333367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.489871 (E_RNA) where: Base-Base interactions energy: -422.826 where: short stacking energy: -159.780 Base-Backbone interact. energy: -0.000 local terms energy: -162.663449 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -50.995 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: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -553.917398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.917398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.420371 (E_RNA) where: Base-Base interactions energy: -402.723 where: short stacking energy: -154.746 Base-Backbone interact. energy: -0.006 local terms energy: -151.691180 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -47.222 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: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -560.424102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.424102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.595898 (E_RNA) where: Base-Base interactions energy: -410.749 where: short stacking energy: -154.539 Base-Backbone interact. energy: -0.002 local terms energy: -149.844676 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -48.096 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: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -533.578216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.578216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.588825 (E_RNA) where: Base-Base interactions energy: -382.058 where: short stacking energy: -149.756 Base-Backbone interact. energy: -0.034 local terms energy: -153.496476 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -46.814 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: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -543.106678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.106678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.640826 (E_RNA) where: Base-Base interactions energy: -401.879 where: short stacking energy: -155.993 Base-Backbone interact. energy: -0.011 local terms energy: -141.750275 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -47.577 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: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -537.006057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.006057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.653741 (E_RNA) where: Base-Base interactions energy: -399.103 where: short stacking energy: -154.681 Base-Backbone interact. energy: -0.002 local terms energy: -138.548867 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -47.727 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: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -490.909037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.909037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.192677 (E_RNA) where: Base-Base interactions energy: -379.642 where: short stacking energy: -134.582 Base-Backbone interact. energy: 0.855 local terms energy: -115.772871 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.368 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -585.005926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.005926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.077200 (E_RNA) where: Base-Base interactions energy: -438.558 where: short stacking energy: -167.975 Base-Backbone interact. energy: -0.044 local terms energy: -146.506557 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.071 (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: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -593.374436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.374436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.634384 (E_RNA) where: Base-Base interactions energy: -423.489 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.001 local terms energy: -170.144930 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -585.710625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.710625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.979588 (E_RNA) where: Base-Base interactions energy: -417.386 where: short stacking energy: -166.502 Base-Backbone interact. energy: -0.289 local terms energy: -168.304858 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -51.463 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: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -579.985153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.985153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.298989 (E_RNA) where: Base-Base interactions energy: -419.088 where: short stacking energy: -160.981 Base-Backbone interact. energy: -0.122 local terms energy: -161.355307 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -578.624211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.624211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.266410 (E_RNA) where: Base-Base interactions energy: -416.126 where: short stacking energy: -161.909 Base-Backbone interact. energy: -0.008 local terms energy: -163.132413 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -558.721147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.721147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.260493 (E_RNA) where: Base-Base interactions energy: -403.661 where: short stacking energy: -158.909 Base-Backbone interact. energy: -0.134 local terms energy: -155.464957 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -49.443 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: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -542.115566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.115566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.671296 (E_RNA) where: Base-Base interactions energy: -402.907 where: short stacking energy: -154.277 Base-Backbone interact. energy: -0.013 local terms energy: -139.751082 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -46.573 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: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -527.058445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.058445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.636884 (E_RNA) where: Base-Base interactions energy: -392.429 where: short stacking energy: -152.419 Base-Backbone interact. energy: -0.016 local terms energy: -135.191513 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -48.676 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: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -532.695728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.695728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.469289 (E_RNA) where: Base-Base interactions energy: -402.579 where: short stacking energy: -159.557 Base-Backbone interact. energy: -0.009 local terms energy: -130.882155 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -47.833 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: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -473.780943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.780943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.166222 (E_RNA) where: Base-Base interactions energy: -357.256 where: short stacking energy: -132.765 Base-Backbone interact. energy: 5.142 local terms energy: -123.521839 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -591.757188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.757188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.996267 (E_RNA) where: Base-Base interactions energy: -428.463 where: short stacking energy: -165.850 Base-Backbone interact. energy: -0.003 local terms energy: -163.756441 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -587.713498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.713498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.830091 (E_RNA) where: Base-Base interactions energy: -414.819 where: short stacking energy: -160.608 Base-Backbone interact. energy: -0.001 local terms energy: -173.010329 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -580.765023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.765023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.223594 (E_RNA) where: Base-Base interactions energy: -417.778 where: short stacking energy: -157.415 Base-Backbone interact. energy: -0.000 local terms energy: -163.445049 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -52.696 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: 297 Temperature: 1.050000 Total energy: -578.250321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.250321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.494453 (E_RNA) where: Base-Base interactions energy: -417.061 where: short stacking energy: -160.485 Base-Backbone interact. energy: -0.003 local terms energy: -161.431025 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -561.396347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.396347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.944157 (E_RNA) where: Base-Base interactions energy: -404.283 where: short stacking energy: -152.081 Base-Backbone interact. energy: -0.001 local terms energy: -157.659555 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -566.700548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.700548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.986884 (E_RNA) where: Base-Base interactions energy: -413.463 where: short stacking energy: -162.055 Base-Backbone interact. energy: -0.003 local terms energy: -153.520327 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -538.358431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.358431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.268766 (E_RNA) where: Base-Base interactions energy: -402.374 where: short stacking energy: -153.556 Base-Backbone interact. energy: -0.446 local terms energy: -136.448780 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -539.270430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.270430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.495751 (E_RNA) where: Base-Base interactions energy: -406.139 where: short stacking energy: -151.188 Base-Backbone interact. energy: -0.002 local terms energy: -135.808026 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.453 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -533.868102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.868102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.310267 (E_RNA) where: Base-Base interactions energy: -394.984 where: short stacking energy: -147.863 Base-Backbone interact. energy: -0.623 local terms energy: -138.703459 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -44.522 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: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -488.722116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.722116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.485007 (E_RNA) where: Base-Base interactions energy: -369.357 where: short stacking energy: -131.953 Base-Backbone interact. energy: -0.782 local terms energy: -120.999288 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.653 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -583.231829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.231829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.352432 (E_RNA) where: Base-Base interactions energy: -429.092 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.082 local terms energy: -154.408125 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -589.817033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.817033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.048363 (E_RNA) where: Base-Base interactions energy: -425.341 where: short stacking energy: -163.426 Base-Backbone interact. energy: -0.291 local terms energy: -164.416726 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -50.366 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: 298 Temperature: 1.000000 Total energy: -577.496088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.496088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.652858 (E_RNA) where: Base-Base interactions energy: -415.948 where: short stacking energy: -161.797 Base-Backbone interact. energy: -0.002 local terms energy: -161.703339 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -51.658 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: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -578.547114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.547114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.868280 (E_RNA) where: Base-Base interactions energy: -421.905 where: short stacking energy: -159.521 Base-Backbone interact. energy: -0.000 local terms energy: -156.962793 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -569.921907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.921907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.381291 (E_RNA) where: Base-Base interactions energy: -415.285 where: short stacking energy: -160.055 Base-Backbone interact. energy: -0.013 local terms energy: -155.083847 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -48.775 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: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -554.528125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.528125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.622106 (E_RNA) where: Base-Base interactions energy: -404.418 where: short stacking energy: -153.559 Base-Backbone interact. energy: -0.001 local terms energy: -150.203176 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -48.136 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: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -542.851509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.851509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.776760 (E_RNA) where: Base-Base interactions energy: -400.071 where: short stacking energy: -151.060 Base-Backbone interact. energy: -0.293 local terms energy: -143.413180 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -539.751481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.751481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.930931 (E_RNA) where: Base-Base interactions energy: -409.185 where: short stacking energy: -157.704 Base-Backbone interact. energy: -0.002 local terms energy: -131.739676 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -500.178000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.178000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.910351 (E_RNA) where: Base-Base interactions energy: -370.689 where: short stacking energy: -137.586 Base-Backbone interact. energy: 2.052 local terms energy: -132.964717 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -41.860 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -520.016195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.016195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.424395 (E_RNA) where: Base-Base interactions energy: -387.050 where: short stacking energy: -149.599 Base-Backbone interact. energy: 1.521 local terms energy: -134.895543 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -48.821 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: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -589.196010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.196010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.325557 (E_RNA) where: Base-Base interactions energy: -435.110 where: short stacking energy: -171.420 Base-Backbone interact. energy: -0.022 local terms energy: -154.192804 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -49.751 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: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -589.253348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.253348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.465171 (E_RNA) where: Base-Base interactions energy: -419.885 where: short stacking energy: -162.793 Base-Backbone interact. energy: -0.011 local terms energy: -169.799256 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -580.839048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.839048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.148290 (E_RNA) where: Base-Base interactions energy: -415.822 where: short stacking energy: -161.953 Base-Backbone interact. energy: -0.001 local terms energy: -165.325703 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -48.615 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: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -568.999514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.999514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.457498 (E_RNA) where: Base-Base interactions energy: -414.385 where: short stacking energy: -159.288 Base-Backbone interact. energy: -0.043 local terms energy: -155.028976 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -570.947667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.947667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.467140 (E_RNA) where: Base-Base interactions energy: -407.529 where: short stacking energy: -156.832 Base-Backbone interact. energy: -0.295 local terms energy: -163.643249 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -49.318 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: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -551.773567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.773567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.028561 (E_RNA) where: Base-Base interactions energy: -406.679 where: short stacking energy: -153.975 Base-Backbone interact. energy: -0.002 local terms energy: -145.347500 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -544.951592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.951592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.297872 (E_RNA) where: Base-Base interactions energy: -398.013 where: short stacking energy: -151.220 Base-Backbone interact. energy: -0.339 local terms energy: -146.945161 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -545.906512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.906512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.504241 (E_RNA) where: Base-Base interactions energy: -401.353 where: short stacking energy: -156.012 Base-Backbone interact. energy: -0.003 local terms energy: -145.148379 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -49.157 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: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -494.881701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.881701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.556700 (E_RNA) where: Base-Base interactions energy: -367.707 where: short stacking energy: -132.539 Base-Backbone interact. energy: 1.631 local terms energy: -130.005646 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -41.214 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -494.574734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.574734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.888616 (E_RNA) where: Base-Base interactions energy: -360.391 where: short stacking energy: -140.315 Base-Backbone interact. energy: -0.617 local terms energy: -134.880912 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -45.761 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: -599.253270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.253270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.412906 (E_RNA) where: Base-Base interactions energy: -427.909 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.122 local terms energy: -171.802593 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -52.153 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -573.429130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.429130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.611049 (E_RNA) where: Base-Base interactions energy: -425.001 where: short stacking energy: -165.701 Base-Backbone interact. energy: 0.126 local terms energy: -148.736026 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -45.619 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: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -579.463967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.463967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.305683 (E_RNA) where: Base-Base interactions energy: -414.187 where: short stacking energy: -166.398 Base-Backbone interact. energy: -0.003 local terms energy: -166.115560 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -34.231 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -571.740141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.740141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.263691 (E_RNA) where: Base-Base interactions energy: -416.040 where: short stacking energy: -165.001 Base-Backbone interact. energy: -0.004 local terms energy: -156.762099 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -565.342236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.342236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.943458 (E_RNA) where: Base-Base interactions energy: -408.952 where: short stacking energy: -159.967 Base-Backbone interact. energy: -0.001 local terms energy: -156.989655 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -49.513 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: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -556.554030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.554030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.791340 (E_RNA) where: Base-Base interactions energy: -407.197 where: short stacking energy: -158.470 Base-Backbone interact. energy: -0.015 local terms energy: -149.655807 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -563.568700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.568700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.228972 (E_RNA) where: Base-Base interactions energy: -415.309 where: short stacking energy: -162.281 Base-Backbone interact. energy: -0.281 local terms energy: -148.639272 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -529.023754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.023754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.361392 (E_RNA) where: Base-Base interactions energy: -395.262 where: short stacking energy: -149.161 Base-Backbone interact. energy: 0.003 local terms energy: -134.103200 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -46.065 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: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -505.440712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.440712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.281247 (E_RNA) where: Base-Base interactions energy: -374.033 where: short stacking energy: -137.180 Base-Backbone interact. energy: -0.021 local terms energy: -132.227816 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -40.595 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: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -458.046743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.046743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.322353 (E_RNA) where: Base-Base interactions energy: -346.446 where: short stacking energy: -125.762 Base-Backbone interact. energy: -1.035 local terms energy: -120.871090 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 10.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -597.828255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.828255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.489927 (E_RNA) where: Base-Base interactions energy: -428.893 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.001 local terms energy: -169.595753 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -584.483232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.483232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.653800 (E_RNA) where: Base-Base interactions energy: -421.672 where: short stacking energy: -161.945 Base-Backbone interact. energy: 0.216 local terms energy: -163.197456 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -49.503 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: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -569.911381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.911381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.465698 (E_RNA) where: Base-Base interactions energy: -421.763 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.001 local terms energy: -148.701732 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -570.576440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.576440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.250942 (E_RNA) where: Base-Base interactions energy: -413.397 where: short stacking energy: -159.314 Base-Backbone interact. energy: 0.030 local terms energy: -157.883538 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -48.719 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: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -562.757456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.757456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.982367 (E_RNA) where: Base-Base interactions energy: -407.316 where: short stacking energy: -158.144 Base-Backbone interact. energy: -0.003 local terms energy: -155.663222 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -559.313626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.313626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.044899 (E_RNA) where: Base-Base interactions energy: -417.482 where: short stacking energy: -161.163 Base-Backbone interact. energy: -0.002 local terms energy: -142.561029 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -49.804 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: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -573.900254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.900254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.216846 (E_RNA) where: Base-Base interactions energy: -415.317 where: short stacking energy: -158.783 Base-Backbone interact. energy: -0.001 local terms energy: -158.899486 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -544.662791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.662791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.927445 (E_RNA) where: Base-Base interactions energy: -394.903 where: short stacking energy: -142.744 Base-Backbone interact. energy: -0.146 local terms energy: -149.878430 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -485.851945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.851945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.792725 (E_RNA) where: Base-Base interactions energy: -365.261 where: short stacking energy: -133.656 Base-Backbone interact. energy: -0.003 local terms energy: -122.225390 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -43.178 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -486.896644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.896644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.161187 (E_RNA) where: Base-Base interactions energy: -363.788 where: short stacking energy: -126.599 Base-Backbone interact. energy: 0.435 local terms energy: -125.571174 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -596.326263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.326263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.848608 (E_RNA) where: Base-Base interactions energy: -437.612 where: short stacking energy: -169.845 Base-Backbone interact. energy: -0.003 local terms energy: -159.234321 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -50.426 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: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -581.478985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.478985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.838873 (E_RNA) where: Base-Base interactions energy: -426.301 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.003 local terms energy: -155.535487 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -49.779 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: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -557.525466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.525466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.663422 (E_RNA) where: Base-Base interactions energy: -412.616 where: short stacking energy: -156.619 Base-Backbone interact. energy: -0.131 local terms energy: -145.303618 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -571.321346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.321346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.495325 (E_RNA) where: Base-Base interactions energy: -417.247 where: short stacking energy: -163.228 Base-Backbone interact. energy: -0.001 local terms energy: -154.246542 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -48.560 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: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -567.843254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.843254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.138797 (E_RNA) where: Base-Base interactions energy: -418.059 where: short stacking energy: -158.275 Base-Backbone interact. energy: -0.001 local terms energy: -150.078148 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -558.453251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.453251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.220682 (E_RNA) where: Base-Base interactions energy: -401.769 where: short stacking energy: -154.121 Base-Backbone interact. energy: -0.006 local terms energy: -157.446236 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -547.490042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.490042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.812014 (E_RNA) where: Base-Base interactions energy: -398.929 where: short stacking energy: -153.176 Base-Backbone interact. energy: -0.001 local terms energy: -148.881818 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -538.189686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.189686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.674262 (E_RNA) where: Base-Base interactions energy: -400.334 where: short stacking energy: -154.190 Base-Backbone interact. energy: 3.854 local terms energy: -142.194003 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -493.890178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.890178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.126216 (E_RNA) where: Base-Base interactions energy: -353.980 where: short stacking energy: -132.073 Base-Backbone interact. energy: -0.013 local terms energy: -143.163995 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -476.732201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.732201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.339044 (E_RNA) where: Base-Base interactions energy: -360.566 where: short stacking energy: -132.912 Base-Backbone interact. energy: 2.424 local terms energy: -120.197491 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -593.750709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.750709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.123869 (E_RNA) where: Base-Base interactions energy: -430.817 where: short stacking energy: -169.037 Base-Backbone interact. energy: 0.610 local terms energy: -163.916307 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -51.846 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: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -585.360420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.360420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.456416 (E_RNA) where: Base-Base interactions energy: -419.270 where: short stacking energy: -157.147 Base-Backbone interact. energy: -0.008 local terms energy: -166.179187 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -49.413 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: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -579.928275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.928275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.294896 (E_RNA) where: Base-Base interactions energy: -428.740 where: short stacking energy: -167.231 Base-Backbone interact. energy: -0.001 local terms energy: -151.648893 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.367 (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: 303 Temperature: 1.050000 Total energy: -579.265729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.265729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.575579 (E_RNA) where: Base-Base interactions energy: -422.915 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.001 local terms energy: -156.659434 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -562.957217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.957217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.244016 (E_RNA) where: Base-Base interactions energy: -420.072 where: short stacking energy: -167.101 Base-Backbone interact. energy: -0.002 local terms energy: -143.169157 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -565.801389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.801389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.896341 (E_RNA) where: Base-Base interactions energy: -419.833 where: short stacking energy: -164.736 Base-Backbone interact. energy: -0.004 local terms energy: -146.059999 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -551.548403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.548403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.094360 (E_RNA) where: Base-Base interactions energy: -406.986 where: short stacking energy: -156.545 Base-Backbone interact. energy: -0.004 local terms energy: -145.906368 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -537.623556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.623556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.904003 (E_RNA) where: Base-Base interactions energy: -398.801 where: short stacking energy: -153.783 Base-Backbone interact. energy: -0.133 local terms energy: -138.970265 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -478.269757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.269757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.821805 (E_RNA) where: Base-Base interactions energy: -355.998 where: short stacking energy: -123.611 Base-Backbone interact. energy: -1.268 local terms energy: -125.005875 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -41.239 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.450 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -446.881020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.881020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.292868 (E_RNA) where: Base-Base interactions energy: -336.160 where: short stacking energy: -119.888 Base-Backbone interact. energy: -0.091 local terms energy: -112.042008 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -12.521 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -38.649 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: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -591.839597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.839597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.140943 (E_RNA) where: Base-Base interactions energy: -423.132 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.002 local terms energy: -169.007108 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -581.432846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.432846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.774219 (E_RNA) where: Base-Base interactions energy: -416.817 where: short stacking energy: -159.770 Base-Backbone interact. energy: -0.001 local terms energy: -164.956564 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -581.603782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.603782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.039800 (E_RNA) where: Base-Base interactions energy: -415.707 where: short stacking energy: -161.484 Base-Backbone interact. energy: -0.002 local terms energy: -167.591559 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -574.080652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.080652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.449514 (E_RNA) where: Base-Base interactions energy: -421.769 where: short stacking energy: -160.639 Base-Backbone interact. energy: -0.122 local terms energy: -152.558216 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -574.710471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.710471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.245867 (E_RNA) where: Base-Base interactions energy: -416.673 where: short stacking energy: -163.194 Base-Backbone interact. energy: -0.007 local terms energy: -158.566345 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -550.126671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.126671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.498094 (E_RNA) where: Base-Base interactions energy: -405.041 where: short stacking energy: -154.809 Base-Backbone interact. energy: -0.002 local terms energy: -146.538337 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -44.529 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -539.283261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.283261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.650541 (E_RNA) where: Base-Base interactions energy: -392.472 where: short stacking energy: -144.426 Base-Backbone interact. energy: -0.014 local terms energy: -147.163748 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -543.828797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.828797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.457280 (E_RNA) where: Base-Base interactions energy: -401.699 where: short stacking energy: -155.746 Base-Backbone interact. energy: -0.045 local terms energy: -142.713795 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -477.645871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.645871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.258909 (E_RNA) where: Base-Base interactions energy: -351.318 where: short stacking energy: -130.416 Base-Backbone interact. energy: -0.433 local terms energy: -128.658361 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -472.320970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.320970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.324191 (E_RNA) where: Base-Base interactions energy: -354.724 where: short stacking energy: -135.621 Base-Backbone interact. energy: 0.596 local terms energy: -120.876793 where: bonds (distance) C4'-P energy: -4.718 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -43.361 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -587.223589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.223589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.609280 (E_RNA) where: Base-Base interactions energy: -419.089 where: short stacking energy: -160.655 Base-Backbone interact. energy: -0.001 local terms energy: -168.519303 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -52.628 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: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -588.327661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.327661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.617993 (E_RNA) where: Base-Base interactions energy: -428.096 where: short stacking energy: -170.290 Base-Backbone interact. energy: -0.000 local terms energy: -162.833065 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -567.358874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.358874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.920638 (E_RNA) where: Base-Base interactions energy: -404.638 where: short stacking energy: -154.773 Base-Backbone interact. energy: -0.002 local terms energy: -163.281101 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -51.231 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: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -566.563522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.563522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.986336 (E_RNA) where: Base-Base interactions energy: -410.003 where: short stacking energy: -161.484 Base-Backbone interact. energy: -0.000 local terms energy: -156.983204 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -575.767285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.767285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.014140 (E_RNA) where: Base-Base interactions energy: -423.530 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.002 local terms energy: -152.678309 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -552.857534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.857534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.096250 (E_RNA) where: Base-Base interactions energy: -401.666 where: short stacking energy: -155.125 Base-Backbone interact. energy: -0.023 local terms energy: -151.406733 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -561.836046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.836046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.247320 (E_RNA) where: Base-Base interactions energy: -410.694 where: short stacking energy: -158.808 Base-Backbone interact. energy: -0.001 local terms energy: -151.604713 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -541.586027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.586027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.066897 (E_RNA) where: Base-Base interactions energy: -397.237 where: short stacking energy: -155.672 Base-Backbone interact. energy: -0.001 local terms energy: -144.828794 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -500.107888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.107888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.339791 (E_RNA) where: Base-Base interactions energy: -376.538 where: short stacking energy: -140.495 Base-Backbone interact. energy: -0.339 local terms energy: -123.462360 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -467.227343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.227343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.902388 (E_RNA) where: Base-Base interactions energy: -354.493 where: short stacking energy: -127.220 Base-Backbone interact. energy: -0.144 local terms energy: -113.265701 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -40.086 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: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -595.695066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.695066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.169388 (E_RNA) where: Base-Base interactions energy: -429.105 where: short stacking energy: -173.270 Base-Backbone interact. energy: -0.001 local terms energy: -169.161532 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -586.100541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.100541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.769136 (E_RNA) where: Base-Base interactions energy: -421.675 where: short stacking energy: -166.468 Base-Backbone interact. energy: -0.001 local terms energy: -165.093561 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -51.116 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: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -581.772841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.772841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.111501 (E_RNA) where: Base-Base interactions energy: -420.068 where: short stacking energy: -160.123 Base-Backbone interact. energy: -0.002 local terms energy: -162.041848 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -573.106397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.106397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.352265 (E_RNA) where: Base-Base interactions energy: -419.438 where: short stacking energy: -161.700 Base-Backbone interact. energy: -0.009 local terms energy: -153.905200 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -48.276 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: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -562.957646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.957646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.329217 (E_RNA) where: Base-Base interactions energy: -409.564 where: short stacking energy: -156.257 Base-Backbone interact. energy: 0.178 local terms energy: -153.943417 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -51.614 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: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -560.402854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.402854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.913921 (E_RNA) where: Base-Base interactions energy: -414.337 where: short stacking energy: -161.814 Base-Backbone interact. energy: -0.003 local terms energy: -146.573764 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -49.006 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: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -541.420576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.420576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.674746 (E_RNA) where: Base-Base interactions energy: -397.992 where: short stacking energy: -158.238 Base-Backbone interact. energy: 0.672 local terms energy: -144.354289 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -543.433911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.433911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.951311 (E_RNA) where: Base-Base interactions energy: -396.666 where: short stacking energy: -154.711 Base-Backbone interact. energy: -0.001 local terms energy: -147.284434 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -506.039949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.039949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.945791 (E_RNA) where: Base-Base interactions energy: -371.222 where: short stacking energy: -131.421 Base-Backbone interact. energy: 0.706 local terms energy: -136.429924 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -460.880433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.880433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.531289 (E_RNA) where: Base-Base interactions energy: -354.829 where: short stacking energy: -128.917 Base-Backbone interact. energy: -0.134 local terms energy: -110.702356 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -8.602 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -590.138608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.138608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.433282 (E_RNA) where: Base-Base interactions energy: -419.837 where: short stacking energy: -160.937 Base-Backbone interact. energy: -0.000 local terms energy: -170.595681 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -586.190985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.190985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.274566 (E_RNA) where: Base-Base interactions energy: -427.268 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.001 local terms energy: -159.004728 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -573.596253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.596253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.677731 (E_RNA) where: Base-Base interactions energy: -414.984 where: short stacking energy: -161.082 Base-Backbone interact. energy: -0.003 local terms energy: -158.690018 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -572.286682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.286682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.596622 (E_RNA) where: Base-Base interactions energy: -411.257 where: short stacking energy: -163.322 Base-Backbone interact. energy: -0.007 local terms energy: -161.333116 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -563.281082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.281082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.562029 (E_RNA) where: Base-Base interactions energy: -406.610 where: short stacking energy: -158.178 Base-Backbone interact. energy: -0.297 local terms energy: -156.655265 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -52.605 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: 307 Temperature: 1.150000 Total energy: -571.013078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.013078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.685390 (E_RNA) where: Base-Base interactions energy: -415.893 where: short stacking energy: -159.908 Base-Backbone interact. energy: -0.002 local terms energy: -155.790232 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -50.799 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: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -540.885832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.885832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.406495 (E_RNA) where: Base-Base interactions energy: -399.736 where: short stacking energy: -150.315 Base-Backbone interact. energy: -0.339 local terms energy: -141.332233 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -46.603 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: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -510.789072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.789072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.261753 (E_RNA) where: Base-Base interactions energy: -383.834 where: short stacking energy: -141.028 Base-Backbone interact. energy: -0.035 local terms energy: -127.602457 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 0.473 (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: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -542.281387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.281387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.775447 (E_RNA) where: Base-Base interactions energy: -400.086 where: short stacking energy: -154.408 Base-Backbone interact. energy: -0.002 local terms energy: -142.801614 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -474.861803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.861803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.164957 (E_RNA) where: Base-Base interactions energy: -352.078 where: short stacking energy: -127.915 Base-Backbone interact. energy: 3.207 local terms energy: -131.165367 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -592.832772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.832772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.075316 (E_RNA) where: Base-Base interactions energy: -425.247 where: short stacking energy: -170.312 Base-Backbone interact. energy: -0.000 local terms energy: -167.828229 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -49.538 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: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -580.051369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.051369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.306258 (E_RNA) where: Base-Base interactions energy: -412.433 where: short stacking energy: -158.015 Base-Backbone interact. energy: -0.290 local terms energy: -167.583861 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -582.727800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.727800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.988564 (E_RNA) where: Base-Base interactions energy: -420.779 where: short stacking energy: -171.653 Base-Backbone interact. energy: -0.002 local terms energy: -162.207637 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -566.044466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.044466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.539143 (E_RNA) where: Base-Base interactions energy: -403.262 where: short stacking energy: -157.616 Base-Backbone interact. energy: -0.017 local terms energy: -163.260443 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -51.538 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: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -568.793928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.793928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.266683 (E_RNA) where: Base-Base interactions energy: -414.623 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.003 local terms energy: -155.034949 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -556.360549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.360549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.746068 (E_RNA) where: Base-Base interactions energy: -407.234 where: short stacking energy: -155.925 Base-Backbone interact. energy: -0.013 local terms energy: -149.498166 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -49.618 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: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -520.266076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.266076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.756716 (E_RNA) where: Base-Base interactions energy: -390.174 where: short stacking energy: -140.412 Base-Backbone interact. energy: 0.829 local terms energy: -131.412133 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -532.664661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.664661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.022710 (E_RNA) where: Base-Base interactions energy: -393.086 where: short stacking energy: -146.580 Base-Backbone interact. energy: 1.903 local terms energy: -141.915140 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -537.175221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.175221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.102853 (E_RNA) where: Base-Base interactions energy: -391.382 where: short stacking energy: -158.381 Base-Backbone interact. energy: -0.041 local terms energy: -146.779750 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -473.517116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.517116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.061009 (E_RNA) where: Base-Base interactions energy: -351.550 where: short stacking energy: -133.841 Base-Backbone interact. energy: -0.649 local terms energy: -123.862016 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -594.851802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.851802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.129624 (E_RNA) where: Base-Base interactions energy: -428.365 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.076 local terms energy: -166.688598 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -52.634 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -587.007354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.007354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.218849 (E_RNA) where: Base-Base interactions energy: -426.903 where: short stacking energy: -171.089 Base-Backbone interact. energy: -0.002 local terms energy: -160.313746 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -49.412 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: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -575.626724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.626724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.011970 (E_RNA) where: Base-Base interactions energy: -418.685 where: short stacking energy: -159.487 Base-Backbone interact. energy: -0.002 local terms energy: -157.325097 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -577.328098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.328098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.517514 (E_RNA) where: Base-Base interactions energy: -422.605 where: short stacking energy: -163.960 Base-Backbone interact. energy: -0.001 local terms energy: -154.911512 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -51.505 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: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -559.817028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.817028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.217889 (E_RNA) where: Base-Base interactions energy: -403.614 where: short stacking energy: -156.383 Base-Backbone interact. energy: -0.001 local terms energy: -156.603222 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -565.486042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.486042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.326601 (E_RNA) where: Base-Base interactions energy: -409.969 where: short stacking energy: -159.710 Base-Backbone interact. energy: -0.003 local terms energy: -156.355255 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -47.952 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: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -525.664952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.664952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.304371 (E_RNA) where: Base-Base interactions energy: -393.427 where: short stacking energy: -138.551 Base-Backbone interact. energy: 9.238 local terms energy: -142.116052 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -551.552690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.552690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.109281 (E_RNA) where: Base-Base interactions energy: -403.044 where: short stacking energy: -153.852 Base-Backbone interact. energy: -0.004 local terms energy: -149.061524 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -48.614 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: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -540.702529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.702529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.602535 (E_RNA) where: Base-Base interactions energy: -396.876 where: short stacking energy: -154.670 Base-Backbone interact. energy: -0.007 local terms energy: -144.719672 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -48.052 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: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -451.743607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.743607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.250817 (E_RNA) where: Base-Base interactions energy: -345.399 where: short stacking energy: -126.052 Base-Backbone interact. energy: -0.735 local terms energy: -108.116330 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -13.583 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -584.880631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.880631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.286064 (E_RNA) where: Base-Base interactions energy: -424.563 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.001 local terms energy: -160.722408 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -585.703779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.703779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.851360 (E_RNA) where: Base-Base interactions energy: -429.832 where: short stacking energy: -167.042 Base-Backbone interact. energy: -0.043 local terms energy: -155.976165 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -571.028520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.028520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.467720 (E_RNA) where: Base-Base interactions energy: -408.750 where: short stacking energy: -159.953 Base-Backbone interact. energy: -0.001 local terms energy: -162.716081 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -571.516501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.516501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.893012 (E_RNA) where: Base-Base interactions energy: -416.004 where: short stacking energy: -161.751 Base-Backbone interact. energy: -0.002 local terms energy: -155.886988 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -49.919 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: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -572.440573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.440573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.806389 (E_RNA) where: Base-Base interactions energy: -418.033 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.000 local terms energy: -154.914120 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -547.535442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.535442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.688844 (E_RNA) where: Base-Base interactions energy: -405.910 where: short stacking energy: -159.074 Base-Backbone interact. energy: 0.306 local terms energy: -142.084241 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -49.130 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: 310 Temperature: 1.200000 Total energy: -555.129520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.129520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.306088 (E_RNA) where: Base-Base interactions energy: -399.709 where: short stacking energy: -153.521 Base-Backbone interact. energy: -0.017 local terms energy: -155.580247 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -49.430 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: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -511.428033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.428033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.686245 (E_RNA) where: Base-Base interactions energy: -388.587 where: short stacking energy: -143.994 Base-Backbone interact. energy: 0.334 local terms energy: -124.423103 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -530.822419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.822419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.511692 (E_RNA) where: Base-Base interactions energy: -384.727 where: short stacking energy: -148.063 Base-Backbone interact. energy: -0.164 local terms energy: -148.990234 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.369 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -457.127732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.127732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.303490 (E_RNA) where: Base-Base interactions energy: -339.430 where: short stacking energy: -122.486 Base-Backbone interact. energy: 0.591 local terms energy: -121.464210 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -37.168 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: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -593.699089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.699089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.940693 (E_RNA) where: Base-Base interactions energy: -424.968 where: short stacking energy: -167.960 Base-Backbone interact. energy: -0.002 local terms energy: -168.970974 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -576.535568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.535568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.802878 (E_RNA) where: Base-Base interactions energy: -420.686 where: short stacking energy: -163.481 Base-Backbone interact. energy: -0.000 local terms energy: -156.116513 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -47.238 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: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -573.990143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.990143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.432666 (E_RNA) where: Base-Base interactions energy: -419.129 where: short stacking energy: -159.109 Base-Backbone interact. energy: 0.210 local terms energy: -155.513480 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -47.637 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: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -566.423584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.423584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.775809 (E_RNA) where: Base-Base interactions energy: -422.887 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.003 local terms energy: -143.886539 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -49.620 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: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -571.215892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.215892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.570027 (E_RNA) where: Base-Base interactions energy: -414.789 where: short stacking energy: -158.152 Base-Backbone interact. energy: -0.211 local terms energy: -156.570487 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -560.832158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.832158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.178746 (E_RNA) where: Base-Base interactions energy: -410.002 where: short stacking energy: -159.279 Base-Backbone interact. energy: -0.020 local terms energy: -151.156882 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -48.200 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: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -545.124123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.124123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.715971 (E_RNA) where: Base-Base interactions energy: -404.001 where: short stacking energy: -153.454 Base-Backbone interact. energy: -0.004 local terms energy: -141.710596 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -49.411 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: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -542.651821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.651821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.198397 (E_RNA) where: Base-Base interactions energy: -395.205 where: short stacking energy: -156.798 Base-Backbone interact. energy: -0.006 local terms energy: -148.295340 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -511.848673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.848673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.915929 (E_RNA) where: Base-Base interactions energy: -388.339 where: short stacking energy: -134.822 Base-Backbone interact. energy: 3.548 local terms energy: -128.125099 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -39.871 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -469.109217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.109217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.443194 (E_RNA) where: Base-Base interactions energy: -343.967 where: short stacking energy: -127.412 Base-Backbone interact. energy: -0.267 local terms energy: -129.208986 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -601.288291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.288291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.438123 (E_RNA) where: Base-Base interactions energy: -442.802 where: short stacking energy: -173.317 Base-Backbone interact. energy: -0.001 local terms energy: -158.635144 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -50.085 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: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -591.832319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.832319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.066609 (E_RNA) where: Base-Base interactions energy: -425.000 where: short stacking energy: -164.100 Base-Backbone interact. energy: -0.239 local terms energy: -166.828046 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -581.942058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.942058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.207895 (E_RNA) where: Base-Base interactions energy: -415.967 where: short stacking energy: -154.615 Base-Backbone interact. energy: -0.249 local terms energy: -165.992466 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -569.817880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.817880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.886410 (E_RNA) where: Base-Base interactions energy: -412.384 where: short stacking energy: -159.964 Base-Backbone interact. energy: -0.126 local terms energy: -157.375982 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -565.086198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.086198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.276577 (E_RNA) where: Base-Base interactions energy: -414.485 where: short stacking energy: -159.826 Base-Backbone interact. energy: 1.511 local terms energy: -152.302777 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -51.649 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: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -553.242146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.242146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.682287 (E_RNA) where: Base-Base interactions energy: -411.326 where: short stacking energy: -158.193 Base-Backbone interact. energy: -0.001 local terms energy: -142.355085 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -48.407 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: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -545.311087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.311087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.776287 (E_RNA) where: Base-Base interactions energy: -393.630 where: short stacking energy: -147.291 Base-Backbone interact. energy: -0.156 local terms energy: -151.990515 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -548.866715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.866715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.321667 (E_RNA) where: Base-Base interactions energy: -402.972 where: short stacking energy: -155.852 Base-Backbone interact. energy: -0.003 local terms energy: -146.346340 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -474.816582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.816582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.411894 (E_RNA) where: Base-Base interactions energy: -347.516 where: short stacking energy: -132.278 Base-Backbone interact. energy: -0.211 local terms energy: -131.684037 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 4.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -455.462162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.462162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.586218 (E_RNA) where: Base-Base interactions energy: -339.602 where: short stacking energy: -123.537 Base-Backbone interact. energy: -0.053 local terms energy: -118.070369 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -587.190907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.190907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.301799 (E_RNA) where: Base-Base interactions energy: -429.140 where: short stacking energy: -171.159 Base-Backbone interact. energy: -0.006 local terms energy: -158.155390 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -52.239 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: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -581.688450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.688450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.857831 (E_RNA) where: Base-Base interactions energy: -419.807 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.001 local terms energy: -162.049589 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -49.303 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: 313 Temperature: 1.000000 Total energy: -579.735990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.735990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.916218 (E_RNA) where: Base-Base interactions energy: -419.579 where: short stacking energy: -165.493 Base-Backbone interact. energy: -0.001 local terms energy: -160.337125 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -49.355 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: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -575.587259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.587259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.878920 (E_RNA) where: Base-Base interactions energy: -415.390 where: short stacking energy: -159.126 Base-Backbone interact. energy: -0.189 local terms energy: -160.299955 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -51.346 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: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -564.422070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.422070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.525366 (E_RNA) where: Base-Base interactions energy: -407.036 where: short stacking energy: -153.945 Base-Backbone interact. energy: -0.001 local terms energy: -157.488956 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -551.522149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.522149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.712098 (E_RNA) where: Base-Base interactions energy: -410.699 where: short stacking energy: -157.634 Base-Backbone interact. energy: -0.001 local terms energy: -143.254174 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.241 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -553.550342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.550342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.229466 (E_RNA) where: Base-Base interactions energy: -403.740 where: short stacking energy: -156.844 Base-Backbone interact. energy: -0.001 local terms energy: -150.488900 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -542.220611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.220611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.740970 (E_RNA) where: Base-Base interactions energy: -395.407 where: short stacking energy: -150.569 Base-Backbone interact. energy: -0.002 local terms energy: -147.331249 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -492.799951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.799951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.451038 (E_RNA) where: Base-Base interactions energy: -355.336 where: short stacking energy: -136.013 Base-Backbone interact. energy: -1.073 local terms energy: -140.042719 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -40.800 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -470.280513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.280513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.769732 (E_RNA) where: Base-Base interactions energy: -344.339 where: short stacking energy: -125.756 Base-Backbone interact. energy: -0.257 local terms energy: -127.173706 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 1.489 (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: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -588.875137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.875137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.111044 (E_RNA) where: Base-Base interactions energy: -423.516 where: short stacking energy: -168.629 Base-Backbone interact. energy: -0.640 local terms energy: -164.954512 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -49.813 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: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -580.438437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.438437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.813441 (E_RNA) where: Base-Base interactions energy: -421.310 where: short stacking energy: -167.124 Base-Backbone interact. energy: -0.044 local terms energy: -159.459566 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -49.949 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: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -577.351246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.351246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.434949 (E_RNA) where: Base-Base interactions energy: -421.470 where: short stacking energy: -166.535 Base-Backbone interact. energy: -0.002 local terms energy: -155.962640 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -50.060 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: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -586.238477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.238477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.658953 (E_RNA) where: Base-Base interactions energy: -416.900 where: short stacking energy: -169.380 Base-Backbone interact. energy: -0.156 local terms energy: -169.602222 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -50.259 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: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -577.921742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.921742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.231617 (E_RNA) where: Base-Base interactions energy: -420.821 where: short stacking energy: -162.411 Base-Backbone interact. energy: -0.156 local terms energy: -157.254125 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -547.047892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.047892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.257847 (E_RNA) where: Base-Base interactions energy: -408.319 where: short stacking energy: -152.437 Base-Backbone interact. energy: -0.011 local terms energy: -140.267108 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -541.756513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.756513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.956875 (E_RNA) where: Base-Base interactions energy: -404.462 where: short stacking energy: -161.461 Base-Backbone interact. energy: -0.003 local terms energy: -137.491907 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -533.351737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.351737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.657664 (E_RNA) where: Base-Base interactions energy: -398.316 where: short stacking energy: -149.366 Base-Backbone interact. energy: -0.008 local terms energy: -135.333278 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -48.461 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: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -476.474797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.474797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.908457 (E_RNA) where: Base-Base interactions energy: -349.247 where: short stacking energy: -138.897 Base-Backbone interact. energy: 1.353 local terms energy: -132.014162 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -465.704664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.704664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.687657 (E_RNA) where: Base-Base interactions energy: -353.985 where: short stacking energy: -125.377 Base-Backbone interact. energy: 1.459 local terms energy: -115.161757 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -588.068962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.068962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.615236 (E_RNA) where: Base-Base interactions energy: -425.143 where: short stacking energy: -165.291 Base-Backbone interact. energy: -0.001 local terms energy: -163.471564 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -585.535839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.535839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.017925 (E_RNA) where: Base-Base interactions energy: -411.971 where: short stacking energy: -161.821 Base-Backbone interact. energy: -0.057 local terms energy: -173.990341 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -581.659238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.659238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.905644 (E_RNA) where: Base-Base interactions energy: -419.580 where: short stacking energy: -162.667 Base-Backbone interact. energy: -0.001 local terms energy: -162.324383 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -51.014 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: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -574.256904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.256904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.616952 (E_RNA) where: Base-Base interactions energy: -415.642 where: short stacking energy: -161.505 Base-Backbone interact. energy: -0.004 local terms energy: -158.970927 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -573.105485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.105485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.557801 (E_RNA) where: Base-Base interactions energy: -421.501 where: short stacking energy: -163.273 Base-Backbone interact. energy: -0.002 local terms energy: -152.054228 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -544.468045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.468045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.713276 (E_RNA) where: Base-Base interactions energy: -414.896 where: short stacking energy: -156.632 Base-Backbone interact. energy: -0.002 local terms energy: -129.815147 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -542.485983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.485983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.691266 (E_RNA) where: Base-Base interactions energy: -395.474 where: short stacking energy: -152.704 Base-Backbone interact. energy: -0.002 local terms energy: -147.214995 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -559.377092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.377092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.847175 (E_RNA) where: Base-Base interactions energy: -408.868 where: short stacking energy: -155.051 Base-Backbone interact. energy: -0.001 local terms energy: -150.978063 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -51.121 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: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -472.953903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.953903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.885434 (E_RNA) where: Base-Base interactions energy: -338.318 where: short stacking energy: -120.875 Base-Backbone interact. energy: -0.408 local terms energy: -135.159381 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -459.735366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.735366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.785827 (E_RNA) where: Base-Base interactions energy: -333.724 where: short stacking energy: -127.958 Base-Backbone interact. energy: -0.146 local terms energy: -128.916251 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -37.113 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: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -593.089534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.089534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.347058 (E_RNA) where: Base-Base interactions energy: -429.671 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.001 local terms energy: -163.674664 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -49.901 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: 316 Temperature: 0.950000 Total energy: -588.099242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.099242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.509139 (E_RNA) where: Base-Base interactions energy: -421.594 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.000 local terms energy: -166.914261 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -52.420 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -587.391935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.391935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.564385 (E_RNA) where: Base-Base interactions energy: -421.311 where: short stacking energy: -164.699 Base-Backbone interact. energy: -0.166 local terms energy: -166.087809 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -48.757 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: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -567.431606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.431606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.837827 (E_RNA) where: Base-Base interactions energy: -410.587 where: short stacking energy: -163.927 Base-Backbone interact. energy: -0.291 local terms energy: -156.959978 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -50.752 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: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -574.722557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.722557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.106238 (E_RNA) where: Base-Base interactions energy: -417.812 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.001 local terms energy: -157.293390 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -50.186 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: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -548.685339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.685339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.045614 (E_RNA) where: Base-Base interactions energy: -405.682 where: short stacking energy: -157.181 Base-Backbone interact. energy: -0.000 local terms energy: -144.033137 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -551.630327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.630327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.744062 (E_RNA) where: Base-Base interactions energy: -400.952 where: short stacking energy: -153.243 Base-Backbone interact. energy: -0.000 local terms energy: -150.792233 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -49.682 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: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -551.504789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.504789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.737438 (E_RNA) where: Base-Base interactions energy: -401.958 where: short stacking energy: -149.546 Base-Backbone interact. energy: 0.464 local terms energy: -150.243521 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -50.732 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: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -485.726969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.726969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.648131 (E_RNA) where: Base-Base interactions energy: -367.053 where: short stacking energy: -132.656 Base-Backbone interact. energy: -0.596 local terms energy: -118.998344 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -451.771669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.771669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.141765 (E_RNA) where: Base-Base interactions energy: -335.103 where: short stacking energy: -121.891 Base-Backbone interact. energy: -0.099 local terms energy: -120.940357 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -596.537919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.537919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.113666 (E_RNA) where: Base-Base interactions energy: -421.450 where: short stacking energy: -162.043 Base-Backbone interact. energy: -0.001 local terms energy: -175.662716 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -582.965057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.965057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.254697 (E_RNA) where: Base-Base interactions energy: -420.723 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.045 local terms energy: -162.486494 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -575.582494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.582494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.838730 (E_RNA) where: Base-Base interactions energy: -420.608 where: short stacking energy: -158.140 Base-Backbone interact. energy: -0.172 local terms energy: -155.058821 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -571.811669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.811669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.632786 (E_RNA) where: Base-Base interactions energy: -417.548 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.937 local terms energy: -155.182528 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -559.714258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.714258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.883107 (E_RNA) where: Base-Base interactions energy: -412.606 where: short stacking energy: -159.041 Base-Backbone interact. energy: -0.003 local terms energy: -147.274921 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -568.427441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.427441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.747071 (E_RNA) where: Base-Base interactions energy: -414.325 where: short stacking energy: -158.632 Base-Backbone interact. energy: -0.243 local terms energy: -155.319851 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -538.287057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.287057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.492647 (E_RNA) where: Base-Base interactions energy: -393.778 where: short stacking energy: -152.363 Base-Backbone interact. energy: -0.156 local terms energy: -144.558568 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -537.953222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.953222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.638630 (E_RNA) where: Base-Base interactions energy: -393.527 where: short stacking energy: -155.408 Base-Backbone interact. energy: -0.003 local terms energy: -145.108441 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -473.577112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.577112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.091167 (E_RNA) where: Base-Base interactions energy: -352.014 where: short stacking energy: -127.894 Base-Backbone interact. energy: -0.217 local terms energy: -122.860212 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 1.514 (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: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -474.484759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.484759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.234187 (E_RNA) where: Base-Base interactions energy: -361.774 where: short stacking energy: -132.614 Base-Backbone interact. energy: 0.853 local terms energy: -114.313614 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -37.847 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: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -593.719758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.719758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.890522 (E_RNA) where: Base-Base interactions energy: -426.978 where: short stacking energy: -166.624 Base-Backbone interact. energy: -0.001 local terms energy: -166.911279 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -50.639 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: 318 Temperature: 0.950000 Total energy: -584.814484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.814484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.853616 (E_RNA) where: Base-Base interactions energy: -418.925 where: short stacking energy: -163.658 Base-Backbone interact. energy: -0.001 local terms energy: -165.927445 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -579.777735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.777735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.362989 (E_RNA) where: Base-Base interactions energy: -421.396 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.014 local terms energy: -158.953551 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -573.817747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.817747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.146370 (E_RNA) where: Base-Base interactions energy: -421.084 where: short stacking energy: -162.247 Base-Backbone interact. energy: -0.617 local terms energy: -152.446057 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -569.214995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.214995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.590971 (E_RNA) where: Base-Base interactions energy: -414.685 where: short stacking energy: -159.179 Base-Backbone interact. energy: 0.057 local terms energy: -154.963715 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -561.808370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.808370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.854129 (E_RNA) where: Base-Base interactions energy: -410.712 where: short stacking energy: -151.179 Base-Backbone interact. energy: -0.005 local terms energy: -151.557940 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -539.098068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.098068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.586035 (E_RNA) where: Base-Base interactions energy: -399.942 where: short stacking energy: -156.319 Base-Backbone interact. energy: -0.172 local terms energy: -140.298676 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -521.121323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.121323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.905065 (E_RNA) where: Base-Base interactions energy: -396.469 where: short stacking energy: -150.284 Base-Backbone interact. energy: -0.032 local terms energy: -125.404068 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -48.211 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: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -483.049405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.049405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.787539 (E_RNA) where: Base-Base interactions energy: -358.413 where: short stacking energy: -131.712 Base-Backbone interact. energy: 1.097 local terms energy: -126.622381 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -469.804135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.804135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.183930 (E_RNA) where: Base-Base interactions energy: -349.579 where: short stacking energy: -130.442 Base-Backbone interact. energy: 1.955 local terms energy: -123.559427 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -36.759 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: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -595.360512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.360512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.751444 (E_RNA) where: Base-Base interactions energy: -427.679 where: short stacking energy: -168.035 Base-Backbone interact. energy: -0.000 local terms energy: -168.071910 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -587.118094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.118094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.257231 (E_RNA) where: Base-Base interactions energy: -429.142 where: short stacking energy: -162.989 Base-Backbone interact. energy: -0.239 local terms energy: -157.876012 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -49.566 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: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -576.702707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.702707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.042086 (E_RNA) where: Base-Base interactions energy: -424.432 where: short stacking energy: -163.383 Base-Backbone interact. energy: -0.166 local terms energy: -152.443898 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -576.289108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.289108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.549568 (E_RNA) where: Base-Base interactions energy: -416.768 where: short stacking energy: -159.596 Base-Backbone interact. energy: -0.006 local terms energy: -159.775283 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -48.977 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: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -566.981512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.981512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.212558 (E_RNA) where: Base-Base interactions energy: -409.367 where: short stacking energy: -159.606 Base-Backbone interact. energy: -0.001 local terms energy: -158.717866 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -545.302015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.302015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.432592 (E_RNA) where: Base-Base interactions energy: -405.927 where: short stacking energy: -153.925 Base-Backbone interact. energy: -0.000 local terms energy: -139.926878 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -549.555021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.555021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.762583 (E_RNA) where: Base-Base interactions energy: -411.627 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.002 local terms energy: -138.133108 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -541.469873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.469873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.010862 (E_RNA) where: Base-Base interactions energy: -399.711 where: short stacking energy: -154.905 Base-Backbone interact. energy: -0.222 local terms energy: -142.077485 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -46.931 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: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -486.190799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.190799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.267696 (E_RNA) where: Base-Base interactions energy: -353.522 where: short stacking energy: -130.177 Base-Backbone interact. energy: -1.090 local terms energy: -132.760465 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -43.215 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -467.310672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.310672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.797972 (E_RNA) where: Base-Base interactions energy: -352.770 where: short stacking energy: -139.269 Base-Backbone interact. energy: -0.165 local terms energy: -121.863301 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 7.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -591.319742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.319742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.616842 (E_RNA) where: Base-Base interactions energy: -420.317 where: short stacking energy: -162.446 Base-Backbone interact. energy: -0.000 local terms energy: -171.299389 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -50.427 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: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -583.188522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.188522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.347967 (E_RNA) where: Base-Base interactions energy: -421.167 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.157 local terms energy: -162.024050 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -580.277632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.277632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.709190 (E_RNA) where: Base-Base interactions energy: -417.297 where: short stacking energy: -161.075 Base-Backbone interact. energy: -0.001 local terms energy: -163.411043 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -50.613 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: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -575.067059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.067059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.295135 (E_RNA) where: Base-Base interactions energy: -415.839 where: short stacking energy: -163.376 Base-Backbone interact. energy: -0.001 local terms energy: -159.455692 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -572.901040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.901040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.222923 (E_RNA) where: Base-Base interactions energy: -409.702 where: short stacking energy: -156.163 Base-Backbone interact. energy: -0.042 local terms energy: -163.478767 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -554.892251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.892251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.370195 (E_RNA) where: Base-Base interactions energy: -400.737 where: short stacking energy: -151.497 Base-Backbone interact. energy: -0.018 local terms energy: -154.614490 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -531.701226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.701226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.937652 (E_RNA) where: Base-Base interactions energy: -389.205 where: short stacking energy: -142.894 Base-Backbone interact. energy: -0.004 local terms energy: -142.728632 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -548.678548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.678548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.153165 (E_RNA) where: Base-Base interactions energy: -402.190 where: short stacking energy: -149.262 Base-Backbone interact. energy: -0.023 local terms energy: -146.939628 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -47.995 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: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -479.042324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.042324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.479327 (E_RNA) where: Base-Base interactions energy: -355.436 where: short stacking energy: -130.570 Base-Backbone interact. energy: 0.219 local terms energy: -126.261901 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -34.008 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -468.483256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.483256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.442426 (E_RNA) where: Base-Base interactions energy: -345.716 where: short stacking energy: -129.606 Base-Backbone interact. energy: -0.061 local terms energy: -123.666230 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -36.006 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -596.201751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.201751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.471445 (E_RNA) where: Base-Base interactions energy: -428.485 where: short stacking energy: -163.973 Base-Backbone interact. energy: -0.123 local terms energy: -167.863055 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -588.544594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.544594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.083234 (E_RNA) where: Base-Base interactions energy: -421.402 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.001 local terms energy: -167.680451 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -49.550 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: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -586.106220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.106220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.457155 (E_RNA) where: Base-Base interactions energy: -423.124 where: short stacking energy: -163.931 Base-Backbone interact. energy: -0.167 local terms energy: -163.165834 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -582.767307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.767307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.979042 (E_RNA) where: Base-Base interactions energy: -417.470 where: short stacking energy: -168.194 Base-Backbone interact. energy: -0.045 local terms energy: -165.463417 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -574.027796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.027796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.245152 (E_RNA) where: Base-Base interactions energy: -409.018 where: short stacking energy: -156.664 Base-Backbone interact. energy: -0.003 local terms energy: -165.224585 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -543.415155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.415155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.294433 (E_RNA) where: Base-Base interactions energy: -395.354 where: short stacking energy: -148.186 Base-Backbone interact. energy: -0.575 local terms energy: -148.365145 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -551.990963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.990963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.438052 (E_RNA) where: Base-Base interactions energy: -405.165 where: short stacking energy: -158.456 Base-Backbone interact. energy: -1.162 local terms energy: -146.111553 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -48.147 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: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -555.338876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.338876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.834611 (E_RNA) where: Base-Base interactions energy: -404.049 where: short stacking energy: -155.098 Base-Backbone interact. energy: 0.047 local terms energy: -151.832822 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -477.151394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.151394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.044161 (E_RNA) where: Base-Base interactions energy: -359.801 where: short stacking energy: -135.017 Base-Backbone interact. energy: 1.037 local terms energy: -121.280140 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -455.634559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.634559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.777598 (E_RNA) where: Base-Base interactions energy: -337.599 where: short stacking energy: -120.137 Base-Backbone interact. energy: -0.143 local terms energy: -120.035472 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -32.141 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -592.380562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.380562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.813500 (E_RNA) where: Base-Base interactions energy: -423.951 where: short stacking energy: -164.753 Base-Backbone interact. energy: -0.003 local terms energy: -168.859520 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -589.712438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.712438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.156519 (E_RNA) where: Base-Base interactions energy: -424.292 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.007 local terms energy: -165.856759 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -578.568153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.568153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.780594 (E_RNA) where: Base-Base interactions energy: -426.529 where: short stacking energy: -166.739 Base-Backbone interact. energy: -0.030 local terms energy: -152.221744 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -48.512 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: 322 Temperature: 1.050000 Total energy: -565.958227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.958227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.229573 (E_RNA) where: Base-Base interactions energy: -418.314 where: short stacking energy: -156.571 Base-Backbone interact. energy: -0.003 local terms energy: -147.912339 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -564.657724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.657724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.081068 (E_RNA) where: Base-Base interactions energy: -411.964 where: short stacking energy: -156.783 Base-Backbone interact. energy: -0.001 local terms energy: -153.115456 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -48.922 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: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -566.999810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.999810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.610525 (E_RNA) where: Base-Base interactions energy: -412.098 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.001 local terms energy: -155.511997 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -550.393036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.393036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.702565 (E_RNA) where: Base-Base interactions energy: -398.512 where: short stacking energy: -146.144 Base-Backbone interact. energy: -0.158 local terms energy: -152.032468 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -550.650258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.650258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.886323 (E_RNA) where: Base-Base interactions energy: -401.784 where: short stacking energy: -154.752 Base-Backbone interact. energy: -0.002 local terms energy: -149.100639 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -47.019 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: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -451.968324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.968324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.462938 (E_RNA) where: Base-Base interactions energy: -327.694 where: short stacking energy: -121.524 Base-Backbone interact. energy: -0.043 local terms energy: -129.725318 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 5.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -468.773281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.773281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.805342 (E_RNA) where: Base-Base interactions energy: -342.630 where: short stacking energy: -126.102 Base-Backbone interact. energy: 0.180 local terms energy: -129.355761 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -593.222788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.222788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.411908 (E_RNA) where: Base-Base interactions energy: -428.335 where: short stacking energy: -170.207 Base-Backbone interact. energy: -0.000 local terms energy: -165.076763 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -592.124231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.124231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.417693 (E_RNA) where: Base-Base interactions energy: -428.521 where: short stacking energy: -162.893 Base-Backbone interact. energy: -0.001 local terms energy: -163.895404 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -49.527 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: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -576.493598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.493598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.609108 (E_RNA) where: Base-Base interactions energy: -419.223 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.006 local terms energy: -157.521921 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -570.153756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.153756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.468163 (E_RNA) where: Base-Base interactions energy: -415.299 where: short stacking energy: -162.581 Base-Backbone interact. energy: -0.001 local terms energy: -155.168250 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -566.146890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.146890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.503745 (E_RNA) where: Base-Base interactions energy: -403.754 where: short stacking energy: -157.367 Base-Backbone interact. energy: -0.001 local terms energy: -163.797906 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -553.811366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.811366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.102917 (E_RNA) where: Base-Base interactions energy: -402.612 where: short stacking energy: -154.485 Base-Backbone interact. energy: -0.001 local terms energy: -151.489839 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -49.930 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: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -549.916628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.916628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.074517 (E_RNA) where: Base-Base interactions energy: -395.712 where: short stacking energy: -150.720 Base-Backbone interact. energy: -0.037 local terms energy: -154.326007 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -545.665248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.665248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.900824 (E_RNA) where: Base-Base interactions energy: -410.896 where: short stacking energy: -159.510 Base-Backbone interact. energy: -0.001 local terms energy: -135.003584 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -47.116 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: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -460.016433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.016433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.892903 (E_RNA) where: Base-Base interactions energy: -340.315 where: short stacking energy: -129.810 Base-Backbone interact. energy: -0.226 local terms energy: -129.110087 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 8.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -453.146341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.146341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.576291 (E_RNA) where: Base-Base interactions energy: -331.269 where: short stacking energy: -122.308 Base-Backbone interact. energy: -1.107 local terms energy: -123.200184 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -596.938388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.938388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.998885 (E_RNA) where: Base-Base interactions energy: -423.532 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.002 local terms energy: -173.464834 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -579.487514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.487514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.617189 (E_RNA) where: Base-Base interactions energy: -418.394 where: short stacking energy: -159.651 Base-Backbone interact. energy: -0.122 local terms energy: -161.100436 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -50.026 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: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -579.987675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.987675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.106503 (E_RNA) where: Base-Base interactions energy: -422.407 where: short stacking energy: -165.232 Base-Backbone interact. energy: -0.575 local terms energy: -157.123939 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -574.950164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.950164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.357107 (E_RNA) where: Base-Base interactions energy: -414.278 where: short stacking energy: -159.589 Base-Backbone interact. energy: -0.001 local terms energy: -161.077564 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -47.333 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: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -562.773422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.773422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.515165 (E_RNA) where: Base-Base interactions energy: -404.991 where: short stacking energy: -157.095 Base-Backbone interact. energy: -0.001 local terms energy: -158.523623 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -567.784910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.784910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.976617 (E_RNA) where: Base-Base interactions energy: -416.053 where: short stacking energy: -158.875 Base-Backbone interact. energy: -0.003 local terms energy: -151.921077 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -559.176968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.176968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.592200 (E_RNA) where: Base-Base interactions energy: -410.242 where: short stacking energy: -157.749 Base-Backbone interact. energy: -0.002 local terms energy: -149.348488 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -546.361037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.361037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.427279 (E_RNA) where: Base-Base interactions energy: -390.346 where: short stacking energy: -155.850 Base-Backbone interact. energy: -0.042 local terms energy: -157.039947 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -51.529 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: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -467.621625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.621625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.251180 (E_RNA) where: Base-Base interactions energy: -354.998 where: short stacking energy: -133.374 Base-Backbone interact. energy: 2.011 local terms energy: -116.263946 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -525.886284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.886284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.362512 (E_RNA) where: Base-Base interactions energy: -391.110 where: short stacking energy: -147.608 Base-Backbone interact. energy: -0.018 local terms energy: -136.324670 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -592.847428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.847428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.944747 (E_RNA) where: Base-Base interactions energy: -426.712 where: short stacking energy: -171.183 Base-Backbone interact. energy: -0.000 local terms energy: -166.232792 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -52.483 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: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -587.347306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.347306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.499132 (E_RNA) where: Base-Base interactions energy: -420.904 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.004 local terms energy: -166.590754 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -51.138 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: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -582.543046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.543046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.661362 (E_RNA) where: Base-Base interactions energy: -419.568 where: short stacking energy: -159.477 Base-Backbone interact. energy: -0.041 local terms energy: -163.052719 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -49.521 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: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -567.607591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.607591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.963174 (E_RNA) where: Base-Base interactions energy: -409.091 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.000 local terms energy: -158.891886 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -574.004883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.004883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.331498 (E_RNA) where: Base-Base interactions energy: -417.863 where: short stacking energy: -157.387 Base-Backbone interact. energy: -0.001 local terms energy: -156.467827 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -565.326618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.326618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.445933 (E_RNA) where: Base-Base interactions energy: -409.740 where: short stacking energy: -157.378 Base-Backbone interact. energy: 0.012 local terms energy: -156.027782 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -555.645539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.645539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.941624 (E_RNA) where: Base-Base interactions energy: -408.284 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.241 local terms energy: -147.417264 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -48.995 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: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -542.112379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.112379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.475334 (E_RNA) where: Base-Base interactions energy: -406.610 where: short stacking energy: -160.401 Base-Backbone interact. energy: -0.002 local terms energy: -135.863916 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -46.858 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: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -459.200904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.200904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.972921 (E_RNA) where: Base-Base interactions energy: -347.620 where: short stacking energy: -133.174 Base-Backbone interact. energy: -0.078 local terms energy: -115.274369 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -523.227469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.227469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.777287 (E_RNA) where: Base-Base interactions energy: -387.390 where: short stacking energy: -152.842 Base-Backbone interact. energy: -0.278 local terms energy: -137.108532 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -600.409376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.409376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.672927 (E_RNA) where: Base-Base interactions energy: -433.742 where: short stacking energy: -168.184 Base-Backbone interact. energy: -0.003 local terms energy: -166.928168 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -52.370 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -594.833618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.833618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.152121 (E_RNA) where: Base-Base interactions energy: -425.934 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.240 local terms energy: -168.978139 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -588.994006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.994006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.235737 (E_RNA) where: Base-Base interactions energy: -423.316 where: short stacking energy: -161.803 Base-Backbone interact. energy: -0.002 local terms energy: -165.918498 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -51.195 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: 326 Temperature: 1.050000 Total energy: -573.433729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.433729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.951998 (E_RNA) where: Base-Base interactions energy: -422.122 where: short stacking energy: -164.773 Base-Backbone interact. energy: -0.002 local terms energy: -152.816174 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -570.310064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.310064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.628809 (E_RNA) where: Base-Base interactions energy: -414.313 where: short stacking energy: -162.573 Base-Backbone interact. energy: 0.185 local terms energy: -158.137658 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -548.805099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.805099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.199850 (E_RNA) where: Base-Base interactions energy: -398.803 where: short stacking energy: -156.867 Base-Backbone interact. energy: -0.002 local terms energy: -150.394261 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -50.167 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: 326 Temperature: 1.200000 Total energy: -558.559292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.559292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.976348 (E_RNA) where: Base-Base interactions energy: -409.050 where: short stacking energy: -158.019 Base-Backbone interact. energy: -0.129 local terms energy: -149.797666 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -551.882340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.882340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.022381 (E_RNA) where: Base-Base interactions energy: -396.282 where: short stacking energy: -152.306 Base-Backbone interact. energy: -0.005 local terms energy: -155.735251 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -529.734497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.734497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.197957 (E_RNA) where: Base-Base interactions energy: -398.013 where: short stacking energy: -151.808 Base-Backbone interact. energy: -0.076 local terms energy: -132.108734 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -46.266 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: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -455.757424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.757424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.492454 (E_RNA) where: Base-Base interactions energy: -321.138 where: short stacking energy: -124.027 Base-Backbone interact. energy: -0.005 local terms energy: -138.349924 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -590.970218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.970218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.351970 (E_RNA) where: Base-Base interactions energy: -424.412 where: short stacking energy: -163.889 Base-Backbone interact. energy: -0.019 local terms energy: -166.921446 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -52.139 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -591.573905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.573905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.902876 (E_RNA) where: Base-Base interactions energy: -423.697 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.001 local terms energy: -168.204473 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -575.968152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.968152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.129420 (E_RNA) where: Base-Base interactions energy: -423.153 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.280 local terms energy: -152.695716 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -49.887 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: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -574.138043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.138043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.453639 (E_RNA) where: Base-Base interactions energy: -414.165 where: short stacking energy: -158.969 Base-Backbone interact. energy: -0.004 local terms energy: -161.791180 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -570.709601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.709601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.067737 (E_RNA) where: Base-Base interactions energy: -414.876 where: short stacking energy: -157.459 Base-Backbone interact. energy: 0.132 local terms energy: -157.367914 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -553.377109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.377109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.011525 (E_RNA) where: Base-Base interactions energy: -406.954 where: short stacking energy: -156.599 Base-Backbone interact. energy: -0.232 local terms energy: -146.826089 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -555.394216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.394216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.775880 (E_RNA) where: Base-Base interactions energy: -413.839 where: short stacking energy: -156.655 Base-Backbone interact. energy: -0.001 local terms energy: -141.936297 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -535.631938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.631938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.817775 (E_RNA) where: Base-Base interactions energy: -397.712 where: short stacking energy: -151.106 Base-Backbone interact. energy: -0.001 local terms energy: -138.104696 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -557.598651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.598651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.835294 (E_RNA) where: Base-Base interactions energy: -408.909 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.007 local terms energy: -148.919367 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -47.164 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: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -481.102909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.102909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.694452 (E_RNA) where: Base-Base interactions energy: -354.802 where: short stacking energy: -135.612 Base-Backbone interact. energy: 1.402 local terms energy: -129.294024 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -603.136250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.136250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.376152 (E_RNA) where: Base-Base interactions energy: -428.778 where: short stacking energy: -167.522 Base-Backbone interact. energy: -0.575 local terms energy: -174.022966 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -582.746464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.746464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.088274 (E_RNA) where: Base-Base interactions energy: -427.498 where: short stacking energy: -165.790 Base-Backbone interact. energy: -0.041 local terms energy: -155.548862 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -577.990042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.990042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.220504 (E_RNA) where: Base-Base interactions energy: -422.080 where: short stacking energy: -155.823 Base-Backbone interact. energy: -0.002 local terms energy: -156.138249 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -570.286212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.286212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.832383 (E_RNA) where: Base-Base interactions energy: -414.191 where: short stacking energy: -161.666 Base-Backbone interact. energy: -0.002 local terms energy: -156.639448 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -566.430347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.430347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.777222 (E_RNA) where: Base-Base interactions energy: -416.035 where: short stacking energy: -160.525 Base-Backbone interact. energy: 0.932 local terms energy: -154.635735 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.961 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -561.179862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.179862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.661925 (E_RNA) where: Base-Base interactions energy: -407.246 where: short stacking energy: -160.615 Base-Backbone interact. energy: -0.044 local terms energy: -154.372330 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -561.207939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.207939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.639625 (E_RNA) where: Base-Base interactions energy: -410.598 where: short stacking energy: -160.315 Base-Backbone interact. energy: -0.015 local terms energy: -151.026849 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -552.634205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.634205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.110691 (E_RNA) where: Base-Base interactions energy: -400.500 where: short stacking energy: -154.399 Base-Backbone interact. energy: -0.001 local terms energy: -152.609810 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -49.810 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: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -536.793187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.793187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.326603 (E_RNA) where: Base-Base interactions energy: -391.844 where: short stacking energy: -152.609 Base-Backbone interact. energy: -0.003 local terms energy: -145.480097 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -455.853118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.853118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.050514 (E_RNA) where: Base-Base interactions energy: -339.345 where: short stacking energy: -126.620 Base-Backbone interact. energy: -1.472 local terms energy: -118.672744 where: bonds (distance) C4'-P energy: -7.374 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -592.581434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.581434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.929017 (E_RNA) where: Base-Base interactions energy: -430.726 where: short stacking energy: -165.504 Base-Backbone interact. energy: -0.000 local terms energy: -162.202163 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -49.905 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: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -588.259166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.259166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.452619 (E_RNA) where: Base-Base interactions energy: -423.262 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.122 local terms energy: -165.068481 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -576.967873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.967873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.249755 (E_RNA) where: Base-Base interactions energy: -422.882 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.004 local terms energy: -154.364350 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -50.976 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: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -567.728683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.728683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.149017 (E_RNA) where: Base-Base interactions energy: -406.612 where: short stacking energy: -155.182 Base-Backbone interact. energy: -0.002 local terms energy: -162.343990 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -562.322101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.322101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.495701 (E_RNA) where: Base-Base interactions energy: -414.290 where: short stacking energy: -156.547 Base-Backbone interact. energy: -0.000 local terms energy: -148.205548 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -49.237 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: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -560.166964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.166964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.739801 (E_RNA) where: Base-Base interactions energy: -417.190 where: short stacking energy: -160.947 Base-Backbone interact. energy: -0.238 local terms energy: -143.311472 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -556.721384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.721384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.083755 (E_RNA) where: Base-Base interactions energy: -405.387 where: short stacking energy: -151.671 Base-Backbone interact. energy: -0.000 local terms energy: -151.695994 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -550.632873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.632873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.865851 (E_RNA) where: Base-Base interactions energy: -414.581 where: short stacking energy: -158.684 Base-Backbone interact. energy: -0.002 local terms energy: -136.282862 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -47.507 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: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -550.419415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.419415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.018376 (E_RNA) where: Base-Base interactions energy: -413.574 where: short stacking energy: -160.953 Base-Backbone interact. energy: -0.001 local terms energy: -137.443394 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -45.749 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: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -472.093466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.093466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.843030 (E_RNA) where: Base-Base interactions energy: -345.681 where: short stacking energy: -125.560 Base-Backbone interact. energy: 2.097 local terms energy: -131.259414 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -39.699 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: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -592.459210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.459210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.058130 (E_RNA) where: Base-Base interactions energy: -431.151 where: short stacking energy: -168.429 Base-Backbone interact. energy: -0.002 local terms energy: -161.904831 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -49.334 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: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -590.965799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.965799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.304211 (E_RNA) where: Base-Base interactions energy: -430.363 where: short stacking energy: -168.114 Base-Backbone interact. energy: -0.001 local terms energy: -160.940663 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -50.463 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: 330 Temperature: 1.000000 Total energy: -579.712735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.712735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.046994 (E_RNA) where: Base-Base interactions energy: -428.706 where: short stacking energy: -165.147 Base-Backbone interact. energy: -0.212 local terms energy: -152.021101 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -572.048787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.048787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.222062 (E_RNA) where: Base-Base interactions energy: -420.102 where: short stacking energy: -159.335 Base-Backbone interact. energy: -0.129 local terms energy: -153.509159 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -566.163706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.163706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.293197 (E_RNA) where: Base-Base interactions energy: -402.804 where: short stacking energy: -163.793 Base-Backbone interact. energy: -0.000 local terms energy: -163.488760 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -50.780 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: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -560.810724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.810724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.069808 (E_RNA) where: Base-Base interactions energy: -402.923 where: short stacking energy: -152.557 Base-Backbone interact. energy: -0.000 local terms energy: -158.146178 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -555.503726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.503726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.891155 (E_RNA) where: Base-Base interactions energy: -412.733 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.002 local terms energy: -143.156344 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -558.164041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.164041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.310403 (E_RNA) where: Base-Base interactions energy: -411.735 where: short stacking energy: -158.575 Base-Backbone interact. energy: -0.004 local terms energy: -146.572122 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -532.555092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.555092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.063814 (E_RNA) where: Base-Base interactions energy: -399.316 where: short stacking energy: -149.308 Base-Backbone interact. energy: -0.590 local terms energy: -133.158102 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -485.421795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.421795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.283350 (E_RNA) where: Base-Base interactions energy: -354.543 where: short stacking energy: -135.615 Base-Backbone interact. energy: -0.838 local terms energy: -131.902663 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -588.502211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.502211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.545370 (E_RNA) where: Base-Base interactions energy: -431.602 where: short stacking energy: -160.647 Base-Backbone interact. energy: -0.002 local terms energy: -156.941357 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -586.368563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.368563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.554585 (E_RNA) where: Base-Base interactions energy: -417.498 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.002 local terms energy: -169.107918 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -582.967738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.967738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.384415 (E_RNA) where: Base-Base interactions energy: -411.718 where: short stacking energy: -162.132 Base-Backbone interact. energy: -0.122 local terms energy: -171.544127 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -50.372 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: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -574.846100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.846100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.994989 (E_RNA) where: Base-Base interactions energy: -415.707 where: short stacking energy: -161.628 Base-Backbone interact. energy: -0.001 local terms energy: -159.287142 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -48.544 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: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -574.468434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.468434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.568954 (E_RNA) where: Base-Base interactions energy: -416.280 where: short stacking energy: -159.915 Base-Backbone interact. energy: -0.005 local terms energy: -158.385014 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -557.569478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.569478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.808353 (E_RNA) where: Base-Base interactions energy: -410.622 where: short stacking energy: -153.251 Base-Backbone interact. energy: -0.004 local terms energy: -147.182181 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -559.692804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.692804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.925154 (E_RNA) where: Base-Base interactions energy: -399.490 where: short stacking energy: -156.309 Base-Backbone interact. energy: -0.239 local terms energy: -160.195650 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -50.380 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: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -552.555284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.555284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.635170 (E_RNA) where: Base-Base interactions energy: -416.660 where: short stacking energy: -160.895 Base-Backbone interact. energy: -0.007 local terms energy: -135.967484 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -539.462363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.462363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.186535 (E_RNA) where: Base-Base interactions energy: -395.272 where: short stacking energy: -151.886 Base-Backbone interact. energy: -0.296 local terms energy: -144.618288 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -475.947786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.947786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.732288 (E_RNA) where: Base-Base interactions energy: -355.489 where: short stacking energy: -135.241 Base-Backbone interact. energy: -0.003 local terms energy: -123.359264 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -578.468517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.468517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.752448 (E_RNA) where: Base-Base interactions energy: -418.791 where: short stacking energy: -159.246 Base-Backbone interact. energy: -0.001 local terms energy: -160.319381 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -585.623944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.623944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.188553 (E_RNA) where: Base-Base interactions energy: -424.472 where: short stacking energy: -168.839 Base-Backbone interact. energy: -0.011 local terms energy: -161.705960 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -565.567526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.567526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.839955 (E_RNA) where: Base-Base interactions energy: -413.295 where: short stacking energy: -156.201 Base-Backbone interact. energy: -0.239 local terms energy: -152.306151 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -570.116175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.116175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.272203 (E_RNA) where: Base-Base interactions energy: -423.067 where: short stacking energy: -161.892 Base-Backbone interact. energy: -0.002 local terms energy: -147.203648 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -562.516383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.516383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.589029 (E_RNA) where: Base-Base interactions energy: -416.706 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.001 local terms energy: -145.882361 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -48.464 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: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -557.101717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.101717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.826242 (E_RNA) where: Base-Base interactions energy: -411.084 where: short stacking energy: -162.197 Base-Backbone interact. energy: -0.163 local terms energy: -146.580059 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -49.536 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: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -554.226904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.226904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.657813 (E_RNA) where: Base-Base interactions energy: -407.363 where: short stacking energy: -160.946 Base-Backbone interact. energy: -0.793 local terms energy: -146.501759 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -544.108810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.108810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.659594 (E_RNA) where: Base-Base interactions energy: -397.556 where: short stacking energy: -152.893 Base-Backbone interact. energy: -0.001 local terms energy: -147.102442 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -477.392117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.392117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.221634 (E_RNA) where: Base-Base interactions energy: -360.926 where: short stacking energy: -133.640 Base-Backbone interact. energy: 1.710 local terms energy: -120.005394 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -521.497481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.497481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.824783 (E_RNA) where: Base-Base interactions energy: -393.705 where: short stacking energy: -148.235 Base-Backbone interact. energy: -0.086 local terms energy: -128.033616 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -48.386 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: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -585.435558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.435558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.571068 (E_RNA) where: Base-Base interactions energy: -429.280 where: short stacking energy: -167.294 Base-Backbone interact. energy: -0.043 local terms energy: -156.248000 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -583.226988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.226988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.913207 (E_RNA) where: Base-Base interactions energy: -414.378 where: short stacking energy: -160.702 Base-Backbone interact. energy: -0.003 local terms energy: -169.532661 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -50.326 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: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -573.611339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.611339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.672908 (E_RNA) where: Base-Base interactions energy: -426.905 where: short stacking energy: -169.312 Base-Backbone interact. energy: -0.002 local terms energy: -146.765998 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -561.062279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.062279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.533453 (E_RNA) where: Base-Base interactions energy: -410.013 where: short stacking energy: -157.153 Base-Backbone interact. energy: -0.010 local terms energy: -151.510239 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -47.213 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: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -556.882209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.882209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.408484 (E_RNA) where: Base-Base interactions energy: -408.467 where: short stacking energy: -157.037 Base-Backbone interact. energy: -0.061 local terms energy: -149.859621 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -559.620909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.620909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.891438 (E_RNA) where: Base-Base interactions energy: -404.500 where: short stacking energy: -156.712 Base-Backbone interact. energy: -0.001 local terms energy: -155.390383 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -539.626392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.626392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.690878 (E_RNA) where: Base-Base interactions energy: -391.525 where: short stacking energy: -159.126 Base-Backbone interact. energy: -1.000 local terms energy: -148.495338 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 1.064 (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: 333 Temperature: 1.250000 Total energy: -542.155824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.155824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.282639 (E_RNA) where: Base-Base interactions energy: -382.169 where: short stacking energy: -148.405 Base-Backbone interact. energy: 0.024 local terms energy: -161.137484 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 1.127 (S_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: 333 Temperature: 1.300000 Total energy: -476.297743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.297743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.169508 (E_RNA) where: Base-Base interactions energy: -346.915 where: short stacking energy: -133.339 Base-Backbone interact. energy: -0.363 local terms energy: -129.891355 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -36.146 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: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -528.695364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.695364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.015614 (E_RNA) where: Base-Base interactions energy: -395.122 where: short stacking energy: -143.329 Base-Backbone interact. energy: 0.160 local terms energy: -134.053363 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -46.533 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: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -590.341906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.341906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.603135 (E_RNA) where: Base-Base interactions energy: -426.304 where: short stacking energy: -165.542 Base-Backbone interact. energy: -0.044 local terms energy: -164.255460 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -585.862626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.862626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.352230 (E_RNA) where: Base-Base interactions energy: -434.494 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.170 local terms energy: -151.688634 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -574.744058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.744058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.878656 (E_RNA) where: Base-Base interactions energy: -425.430 where: short stacking energy: -164.635 Base-Backbone interact. energy: 0.059 local terms energy: -149.507360 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -50.138 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: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -569.634747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.634747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.826894 (E_RNA) where: Base-Base interactions energy: -412.778 where: short stacking energy: -154.333 Base-Backbone interact. energy: 0.057 local terms energy: -157.105961 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -563.532591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.532591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.093317 (E_RNA) where: Base-Base interactions energy: -408.014 where: short stacking energy: -159.274 Base-Backbone interact. energy: -0.001 local terms energy: -156.078525 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -51.597 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: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -543.671601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.671601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.444902 (E_RNA) where: Base-Base interactions energy: -402.488 where: short stacking energy: -149.592 Base-Backbone interact. energy: -0.044 local terms energy: -142.325130 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.773 (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: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -550.949983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.949983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.130606 (E_RNA) where: Base-Base interactions energy: -407.740 where: short stacking energy: -155.229 Base-Backbone interact. energy: -0.008 local terms energy: -143.382616 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -49.666 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: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -544.630575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.630575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.854186 (E_RNA) where: Base-Base interactions energy: -405.819 where: short stacking energy: -157.979 Base-Backbone interact. energy: -0.010 local terms energy: -139.283046 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -533.053481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.053481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.923395 (E_RNA) where: Base-Base interactions energy: -396.073 where: short stacking energy: -155.680 Base-Backbone interact. energy: -0.086 local terms energy: -137.764687 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -49.168 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: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -482.378664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.378664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.335538 (E_RNA) where: Base-Base interactions energy: -354.630 where: short stacking energy: -129.043 Base-Backbone interact. energy: 0.128 local terms energy: -128.833043 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -582.448035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.448035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.844271 (E_RNA) where: Base-Base interactions energy: -427.771 where: short stacking energy: -168.157 Base-Backbone interact. energy: -0.001 local terms energy: -155.072569 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -580.504149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.504149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.663089 (E_RNA) where: Base-Base interactions energy: -420.664 where: short stacking energy: -161.579 Base-Backbone interact. energy: 0.072 local terms energy: -160.144859 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -582.519708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.519708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.820429 (E_RNA) where: Base-Base interactions energy: -420.782 where: short stacking energy: -160.875 Base-Backbone interact. energy: -0.001 local terms energy: -162.037811 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -571.929310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.929310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.459384 (E_RNA) where: Base-Base interactions energy: -416.172 where: short stacking energy: -162.355 Base-Backbone interact. energy: -0.013 local terms energy: -156.274539 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -49.646 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: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -565.725815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.725815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.211296 (E_RNA) where: Base-Base interactions energy: -418.929 where: short stacking energy: -165.088 Base-Backbone interact. energy: -0.044 local terms energy: -147.237540 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -567.577422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.577422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.979881 (E_RNA) where: Base-Base interactions energy: -419.354 where: short stacking energy: -163.295 Base-Backbone interact. energy: -0.002 local terms energy: -148.624238 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -49.137 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: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -548.930178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.930178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.218935 (E_RNA) where: Base-Base interactions energy: -400.093 where: short stacking energy: -149.478 Base-Backbone interact. energy: -0.708 local terms energy: -148.418501 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -48.010 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: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -538.750913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.750913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.028324 (E_RNA) where: Base-Base interactions energy: -398.000 where: short stacking energy: -155.701 Base-Backbone interact. energy: -0.417 local terms energy: -141.765826 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -541.547642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.547642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.933944 (E_RNA) where: Base-Base interactions energy: -398.835 where: short stacking energy: -154.096 Base-Backbone interact. energy: -0.011 local terms energy: -143.087518 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -49.184 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: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -468.893883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.893883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.310605 (E_RNA) where: Base-Base interactions energy: -353.674 where: short stacking energy: -135.535 Base-Backbone interact. energy: 1.700 local terms energy: -119.336290 where: bonds (distance) C4'-P energy: -10.619 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -588.266844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.266844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.375656 (E_RNA) where: Base-Base interactions energy: -421.721 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.013 local terms energy: -167.392223 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -582.473222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.473222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.802432 (E_RNA) where: Base-Base interactions energy: -429.286 where: short stacking energy: -168.612 Base-Backbone interact. energy: -0.000 local terms energy: -153.516042 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -579.505384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.505384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.824660 (E_RNA) where: Base-Base interactions energy: -414.291 where: short stacking energy: -157.561 Base-Backbone interact. energy: -0.000 local terms energy: -165.533886 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -569.933172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.933172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.264226 (E_RNA) where: Base-Base interactions energy: -411.932 where: short stacking energy: -164.702 Base-Backbone interact. energy: -0.000 local terms energy: -158.331743 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -48.852 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: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -565.653249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.653249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.217001 (E_RNA) where: Base-Base interactions energy: -411.585 where: short stacking energy: -158.569 Base-Backbone interact. energy: -0.000 local terms energy: -154.631885 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -555.973312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.973312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.093954 (E_RNA) where: Base-Base interactions energy: -406.037 where: short stacking energy: -154.705 Base-Backbone interact. energy: -0.245 local terms energy: -149.811676 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -549.356791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.356791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.042452 (E_RNA) where: Base-Base interactions energy: -406.271 where: short stacking energy: -159.330 Base-Backbone interact. energy: -0.001 local terms energy: -144.706191 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -542.839026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.839026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.206856 (E_RNA) where: Base-Base interactions energy: -397.214 where: short stacking energy: -153.694 Base-Backbone interact. energy: -0.019 local terms energy: -145.973743 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -486.425474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.425474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.830180 (E_RNA) where: Base-Base interactions energy: -346.157 where: short stacking energy: -129.473 Base-Backbone interact. energy: -0.705 local terms energy: -143.968931 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 4.405 (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: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -531.105004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.105004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.549554 (E_RNA) where: Base-Base interactions energy: -397.281 where: short stacking energy: -149.570 Base-Backbone interact. energy: -0.003 local terms energy: -134.264956 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -45.467 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -581.192422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.192422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.849622 (E_RNA) where: Base-Base interactions energy: -421.087 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.003 local terms energy: -161.242183 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -585.790155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.790155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.316170 (E_RNA) where: Base-Base interactions energy: -421.837 where: short stacking energy: -162.177 Base-Backbone interact. energy: -0.001 local terms energy: -164.478385 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -51.009 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: 337 Temperature: 1.000000 Total energy: -581.313916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.313916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.369827 (E_RNA) where: Base-Base interactions energy: -426.924 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.297 local terms energy: -154.149475 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -52.114 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: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -568.252145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.252145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.625055 (E_RNA) where: Base-Base interactions energy: -422.699 where: short stacking energy: -167.335 Base-Backbone interact. energy: -0.043 local terms energy: -145.882344 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -48.006 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: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -569.196139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.196139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.660048 (E_RNA) where: Base-Base interactions energy: -424.339 where: short stacking energy: -169.500 Base-Backbone interact. energy: -0.336 local terms energy: -144.985794 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -49.855 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: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -555.267566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.267566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.561526 (E_RNA) where: Base-Base interactions energy: -410.432 where: short stacking energy: -156.997 Base-Backbone interact. energy: -0.160 local terms energy: -144.969770 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -49.075 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: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -560.557151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.557151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.929980 (E_RNA) where: Base-Base interactions energy: -421.060 where: short stacking energy: -165.221 Base-Backbone interact. energy: -0.000 local terms energy: -144.279068 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.410 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -542.302491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.302491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.187211 (E_RNA) where: Base-Base interactions energy: -398.102 where: short stacking energy: -146.229 Base-Backbone interact. energy: -0.001 local terms energy: -145.084499 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -13.534 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -49.783 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: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -491.347259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.347259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.295193 (E_RNA) where: Base-Base interactions energy: -365.765 where: short stacking energy: -131.839 Base-Backbone interact. energy: -0.137 local terms energy: -128.740248 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -522.434268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.434268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.129888 (E_RNA) where: Base-Base interactions energy: -392.855 where: short stacking energy: -154.641 Base-Backbone interact. energy: -0.020 local terms energy: -130.254436 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -47.368 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: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -595.850953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.850953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.147445 (E_RNA) where: Base-Base interactions energy: -429.013 where: short stacking energy: -164.330 Base-Backbone interact. energy: -0.211 local terms energy: -166.923052 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -583.110596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.110596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.790682 (E_RNA) where: Base-Base interactions energy: -422.037 where: short stacking energy: -161.783 Base-Backbone interact. energy: -0.131 local terms energy: -161.834499 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -576.609504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.609504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.913212 (E_RNA) where: Base-Base interactions energy: -415.616 where: short stacking energy: -160.616 Base-Backbone interact. energy: -0.003 local terms energy: -161.294317 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -586.022865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.022865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.294592 (E_RNA) where: Base-Base interactions energy: -423.490 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.000 local terms energy: -162.804206 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -555.453001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.453001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.683852 (E_RNA) where: Base-Base interactions energy: -406.629 where: short stacking energy: -157.525 Base-Backbone interact. energy: -0.001 local terms energy: -149.054153 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -563.592063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.592063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.709556 (E_RNA) where: Base-Base interactions energy: -410.539 where: short stacking energy: -157.628 Base-Backbone interact. energy: -0.012 local terms energy: -153.158159 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -549.699333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.699333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.112539 (E_RNA) where: Base-Base interactions energy: -400.237 where: short stacking energy: -152.552 Base-Backbone interact. energy: -0.005 local terms energy: -149.871422 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -550.049341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.049341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.348388 (E_RNA) where: Base-Base interactions energy: -407.071 where: short stacking energy: -158.622 Base-Backbone interact. energy: -0.043 local terms energy: -143.308309 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -534.168892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.168892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.750774 (E_RNA) where: Base-Base interactions energy: -392.504 where: short stacking energy: -148.523 Base-Backbone interact. energy: -0.029 local terms energy: -142.217292 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -49.094 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: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -472.527649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.527649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.932437 (E_RNA) where: Base-Base interactions energy: -350.380 where: short stacking energy: -130.426 Base-Backbone interact. energy: 1.671 local terms energy: -129.223462 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 5.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -597.918949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.918949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.121328 (E_RNA) where: Base-Base interactions energy: -435.959 where: short stacking energy: -171.640 Base-Backbone interact. energy: -0.002 local terms energy: -162.160338 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -51.340 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: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -586.900434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.900434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.200378 (E_RNA) where: Base-Base interactions energy: -433.088 where: short stacking energy: -173.110 Base-Backbone interact. energy: -0.008 local terms energy: -154.104204 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -49.268 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: 339 Temperature: 1.000000 Total energy: -578.932235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.932235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.351688 (E_RNA) where: Base-Base interactions energy: -411.854 where: short stacking energy: -162.870 Base-Backbone interact. energy: -0.001 local terms energy: -169.399150 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.903 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -568.610044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.610044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.040211 (E_RNA) where: Base-Base interactions energy: -422.667 where: short stacking energy: -161.170 Base-Backbone interact. energy: -0.002 local terms energy: -146.371160 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -48.164 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: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -565.561390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.561390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.291688 (E_RNA) where: Base-Base interactions energy: -414.712 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.002 local terms energy: -151.578157 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -50.595 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: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -553.582930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.582930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.007200 (E_RNA) where: Base-Base interactions energy: -408.625 where: short stacking energy: -153.279 Base-Backbone interact. energy: -0.002 local terms energy: -145.380292 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -47.519 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: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -547.036362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.036362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.599216 (E_RNA) where: Base-Base interactions energy: -405.109 where: short stacking energy: -153.368 Base-Backbone interact. energy: -0.021 local terms energy: -142.468883 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -550.016146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.016146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.438443 (E_RNA) where: Base-Base interactions energy: -398.766 where: short stacking energy: -146.764 Base-Backbone interact. energy: -0.046 local terms energy: -151.626451 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -531.367671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.367671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.772634 (E_RNA) where: Base-Base interactions energy: -393.399 where: short stacking energy: -154.689 Base-Backbone interact. energy: -0.004 local terms energy: -138.369535 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -45.276 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: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -469.665075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.665075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.141200 (E_RNA) where: Base-Base interactions energy: -347.171 where: short stacking energy: -129.823 Base-Backbone interact. energy: -0.906 local terms energy: -123.064301 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -36.757 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -595.109922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.109922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.454125 (E_RNA) where: Base-Base interactions energy: -429.176 where: short stacking energy: -168.714 Base-Backbone interact. energy: -0.000 local terms energy: -166.277229 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -580.571027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.571027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.803457 (E_RNA) where: Base-Base interactions energy: -420.120 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.009 local terms energy: -160.674306 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -50.418 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: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -572.967166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.967166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.008074 (E_RNA) where: Base-Base interactions energy: -418.437 where: short stacking energy: -160.963 Base-Backbone interact. energy: -0.004 local terms energy: -154.566476 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -50.200 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: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -577.945921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.945921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.240114 (E_RNA) where: Base-Base interactions energy: -421.399 where: short stacking energy: -164.355 Base-Backbone interact. energy: -0.004 local terms energy: -156.836911 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -51.001 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: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -559.028615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.028615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.125240 (E_RNA) where: Base-Base interactions energy: -399.656 where: short stacking energy: -160.721 Base-Backbone interact. energy: -0.009 local terms energy: -159.460481 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -51.732 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: 340 Temperature: 1.150000 Total energy: -559.353932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.353932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.110434 (E_RNA) where: Base-Base interactions energy: -407.154 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.001 local terms energy: -152.955457 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -560.299860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.299860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.532414 (E_RNA) where: Base-Base interactions energy: -407.812 where: short stacking energy: -162.798 Base-Backbone interact. energy: -0.013 local terms energy: -152.989966 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.233 (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: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -536.140457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.140457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.557483 (E_RNA) where: Base-Base interactions energy: -396.064 where: short stacking energy: -156.580 Base-Backbone interact. energy: -0.658 local terms energy: -139.835008 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -538.624917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.624917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.924746 (E_RNA) where: Base-Base interactions energy: -398.287 where: short stacking energy: -148.787 Base-Backbone interact. energy: -0.006 local terms energy: -140.742072 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -475.079522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.079522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.300475 (E_RNA) where: Base-Base interactions energy: -350.265 where: short stacking energy: -126.518 Base-Backbone interact. energy: 0.676 local terms energy: -127.712132 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -34.559 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: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -598.563958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.563958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.095242 (E_RNA) where: Base-Base interactions energy: -420.871 where: short stacking energy: -161.858 Base-Backbone interact. energy: -0.001 local terms energy: -178.222860 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -587.295655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.295655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.393227 (E_RNA) where: Base-Base interactions energy: -432.863 where: short stacking energy: -166.344 Base-Backbone interact. energy: -0.001 local terms energy: -154.529139 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -576.657755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.657755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.111389 (E_RNA) where: Base-Base interactions energy: -415.868 where: short stacking energy: -156.466 Base-Backbone interact. energy: -0.001 local terms energy: -161.241647 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -573.118549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.118549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.342876 (E_RNA) where: Base-Base interactions energy: -414.846 where: short stacking energy: -164.659 Base-Backbone interact. energy: -0.290 local terms energy: -158.206056 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -561.469760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.469760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.650629 (E_RNA) where: Base-Base interactions energy: -406.202 where: short stacking energy: -155.999 Base-Backbone interact. energy: -0.007 local terms energy: -155.441625 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -555.206722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.206722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.499812 (E_RNA) where: Base-Base interactions energy: -413.513 where: short stacking energy: -161.496 Base-Backbone interact. energy: -0.021 local terms energy: -141.965206 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -546.343695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.343695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.219343 (E_RNA) where: Base-Base interactions energy: -401.712 where: short stacking energy: -154.444 Base-Backbone interact. energy: -0.003 local terms energy: -145.503813 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -538.265220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.265220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.960047 (E_RNA) where: Base-Base interactions energy: -388.577 where: short stacking energy: -146.914 Base-Backbone interact. energy: -0.425 local terms energy: -149.958249 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -531.566482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.566482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.726643 (E_RNA) where: Base-Base interactions energy: -403.989 where: short stacking energy: -149.883 Base-Backbone interact. energy: -0.013 local terms energy: -127.724741 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -47.508 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: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -478.659009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.659009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.601326 (E_RNA) where: Base-Base interactions energy: -360.563 where: short stacking energy: -128.324 Base-Backbone interact. energy: 2.561 local terms energy: -124.433528 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.834 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -594.737662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.737662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.996272 (E_RNA) where: Base-Base interactions energy: -431.830 where: short stacking energy: -167.718 Base-Backbone interact. energy: -0.122 local terms energy: -163.044578 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -49.802 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: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -577.310179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.310179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.533776 (E_RNA) where: Base-Base interactions energy: -414.541 where: short stacking energy: -157.823 Base-Backbone interact. energy: -0.001 local terms energy: -162.991470 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -50.397 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: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -577.111391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.111391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.460752 (E_RNA) where: Base-Base interactions energy: -417.733 where: short stacking energy: -161.250 Base-Backbone interact. energy: -0.045 local terms energy: -159.682659 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -579.432718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.432718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.562609 (E_RNA) where: Base-Base interactions energy: -424.776 where: short stacking energy: -161.995 Base-Backbone interact. energy: -0.045 local terms energy: -154.741104 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -564.717095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.717095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.159859 (E_RNA) where: Base-Base interactions energy: -402.106 where: short stacking energy: -156.352 Base-Backbone interact. energy: -0.001 local terms energy: -163.052606 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -559.460886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.460886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.251821 (E_RNA) where: Base-Base interactions energy: -409.953 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.003 local terms energy: -150.295472 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -543.476955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.476955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.745500 (E_RNA) where: Base-Base interactions energy: -403.130 where: short stacking energy: -158.475 Base-Backbone interact. energy: -0.017 local terms energy: -140.855477 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -554.565164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.565164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.109552 (E_RNA) where: Base-Base interactions energy: -395.618 where: short stacking energy: -152.602 Base-Backbone interact. energy: -0.003 local terms energy: -160.935506 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -525.790940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.790940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.567337 (E_RNA) where: Base-Base interactions energy: -384.737 where: short stacking energy: -150.176 Base-Backbone interact. energy: -0.011 local terms energy: -143.011584 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -479.749376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.749376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.417385 (E_RNA) where: Base-Base interactions energy: -351.255 where: short stacking energy: -127.883 Base-Backbone interact. energy: -0.392 local terms energy: -129.914446 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -35.631 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -588.295983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.295983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.374630 (E_RNA) where: Base-Base interactions energy: -426.429 where: short stacking energy: -160.824 Base-Backbone interact. energy: -0.156 local terms energy: -161.789369 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -49.834 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: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -580.041460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.041460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.193028 (E_RNA) where: Base-Base interactions energy: -416.402 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.008 local terms energy: -163.783180 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -48.945 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: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -580.144837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.144837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.289603 (E_RNA) where: Base-Base interactions energy: -422.189 where: short stacking energy: -161.287 Base-Backbone interact. energy: -0.001 local terms energy: -158.099562 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -48.329 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: 343 Temperature: 1.050000 Total energy: -570.851005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.851005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.225553 (E_RNA) where: Base-Base interactions energy: -416.566 where: short stacking energy: -163.037 Base-Backbone interact. energy: -0.001 local terms energy: -154.659177 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -49.543 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: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -565.700410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.700410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.261445 (E_RNA) where: Base-Base interactions energy: -408.755 where: short stacking energy: -160.404 Base-Backbone interact. energy: -0.002 local terms energy: -157.504921 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -47.011 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: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -559.659290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.659290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.121165 (E_RNA) where: Base-Base interactions energy: -408.779 where: short stacking energy: -156.882 Base-Backbone interact. energy: -0.221 local terms energy: -151.912671 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -554.074961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.074961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.521767 (E_RNA) where: Base-Base interactions energy: -408.396 where: short stacking energy: -163.051 Base-Backbone interact. energy: -0.417 local terms energy: -145.708871 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -48.697 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: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -548.688525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.688525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.777383 (E_RNA) where: Base-Base interactions energy: -413.076 where: short stacking energy: -162.593 Base-Backbone interact. energy: -0.488 local terms energy: -135.213957 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -48.687 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: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -531.543575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.543575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.047396 (E_RNA) where: Base-Base interactions energy: -387.983 where: short stacking energy: -138.927 Base-Backbone interact. energy: -0.004 local terms energy: -144.060420 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -474.629704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.629704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.707141 (E_RNA) where: Base-Base interactions energy: -351.209 where: short stacking energy: -120.729 Base-Backbone interact. energy: -0.531 local terms energy: -123.967593 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -580.542949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.542949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.743498 (E_RNA) where: Base-Base interactions energy: -422.918 where: short stacking energy: -161.612 Base-Backbone interact. energy: -0.002 local terms energy: -157.823017 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -582.073451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.073451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.439291 (E_RNA) where: Base-Base interactions energy: -416.647 where: short stacking energy: -161.705 Base-Backbone interact. energy: -0.001 local terms energy: -165.791782 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -574.164939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.164939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.586065 (E_RNA) where: Base-Base interactions energy: -414.145 where: short stacking energy: -162.255 Base-Backbone interact. energy: -0.047 local terms energy: -160.394377 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -573.135513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.135513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.477809 (E_RNA) where: Base-Base interactions energy: -412.844 where: short stacking energy: -162.186 Base-Backbone interact. energy: -0.001 local terms energy: -160.632159 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -561.143397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.143397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.278333 (E_RNA) where: Base-Base interactions energy: -415.311 where: short stacking energy: -161.702 Base-Backbone interact. energy: -0.371 local terms energy: -146.969543 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -564.275643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.275643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.616408 (E_RNA) where: Base-Base interactions energy: -411.533 where: short stacking energy: -153.865 Base-Backbone interact. energy: -0.043 local terms energy: -153.040637 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -48.352 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: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -553.018699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.018699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.999980 (E_RNA) where: Base-Base interactions energy: -405.251 where: short stacking energy: -160.824 Base-Backbone interact. energy: -0.049 local terms energy: -148.951737 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -548.996796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.996796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.676847 (E_RNA) where: Base-Base interactions energy: -401.457 where: short stacking energy: -155.871 Base-Backbone interact. energy: -0.004 local terms energy: -148.215756 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -49.230 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: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -532.819500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.819500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.299618 (E_RNA) where: Base-Base interactions energy: -403.227 where: short stacking energy: -155.629 Base-Backbone interact. energy: -0.016 local terms energy: -130.057131 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -48.751 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: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -474.262279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.262279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.655906 (E_RNA) where: Base-Base interactions energy: -353.777 where: short stacking energy: -130.063 Base-Backbone interact. energy: 1.724 local terms energy: -124.427664 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -584.224803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.224803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.515955 (E_RNA) where: Base-Base interactions energy: -423.530 where: short stacking energy: -161.136 Base-Backbone interact. energy: -0.123 local terms energy: -160.863483 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -48.940 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: 345 Temperature: 0.950000 Total energy: -588.923292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.923292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.109968 (E_RNA) where: Base-Base interactions energy: -419.129 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.001 local terms energy: -169.980004 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -47.420 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: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -577.740685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.740685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.947509 (E_RNA) where: Base-Base interactions energy: -427.597 where: short stacking energy: -163.246 Base-Backbone interact. energy: -0.003 local terms energy: -150.347514 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -571.251825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.251825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.565276 (E_RNA) where: Base-Base interactions energy: -409.085 where: short stacking energy: -155.701 Base-Backbone interact. energy: -0.000 local terms energy: -162.764676 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -577.581823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.581823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.812858 (E_RNA) where: Base-Base interactions energy: -414.210 where: short stacking energy: -164.528 Base-Backbone interact. energy: -0.049 local terms energy: -163.553992 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -558.980051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.980051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.619666 (E_RNA) where: Base-Base interactions energy: -408.157 where: short stacking energy: -157.529 Base-Backbone interact. energy: -0.001 local terms energy: -151.461309 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -559.361977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.361977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.510000 (E_RNA) where: Base-Base interactions energy: -407.923 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.044 local terms energy: -151.542945 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -535.879954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.879954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.655115 (E_RNA) where: Base-Base interactions energy: -400.294 where: short stacking energy: -158.550 Base-Backbone interact. energy: 0.126 local terms energy: -137.486371 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -541.587469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.587469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.370923 (E_RNA) where: Base-Base interactions energy: -401.243 where: short stacking energy: -152.497 Base-Backbone interact. energy: -0.004 local terms energy: -141.124467 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -47.787 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: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -460.931533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.931533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.872887 (E_RNA) where: Base-Base interactions energy: -339.826 where: short stacking energy: -128.028 Base-Backbone interact. energy: -0.290 local terms energy: -124.255898 where: bonds (distance) C4'-P energy: -12.312 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -596.280243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.280243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.724678 (E_RNA) where: Base-Base interactions energy: -429.759 where: short stacking energy: -166.896 Base-Backbone interact. energy: -0.001 local terms energy: -166.963778 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -587.093752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.093752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.251582 (E_RNA) where: Base-Base interactions energy: -427.448 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.013 local terms energy: -159.790442 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -583.198475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.198475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.725498 (E_RNA) where: Base-Base interactions energy: -414.330 where: short stacking energy: -164.799 Base-Backbone interact. energy: -0.001 local terms energy: -169.394519 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -573.623457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.623457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.955289 (E_RNA) where: Base-Base interactions energy: -416.063 where: short stacking energy: -159.070 Base-Backbone interact. energy: -0.007 local terms energy: -157.885622 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -50.777 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: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -566.066100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.066100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.575491 (E_RNA) where: Base-Base interactions energy: -411.066 where: short stacking energy: -155.545 Base-Backbone interact. energy: -0.592 local terms energy: -154.917867 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -571.606872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.606872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.063695 (E_RNA) where: Base-Base interactions energy: -412.008 where: short stacking energy: -159.018 Base-Backbone interact. energy: -0.001 local terms energy: -160.054194 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -548.517148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.517148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.593821 (E_RNA) where: Base-Base interactions energy: -392.279 where: short stacking energy: -150.311 Base-Backbone interact. energy: -0.122 local terms energy: -157.192688 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -551.351819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.351819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.669601 (E_RNA) where: Base-Base interactions energy: -401.683 where: short stacking energy: -158.161 Base-Backbone interact. energy: -0.166 local terms energy: -149.821109 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -488.755846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.755846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.155214 (E_RNA) where: Base-Base interactions energy: -353.249 where: short stacking energy: -145.171 Base-Backbone interact. energy: 0.117 local terms energy: -141.023587 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 5.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -531.240170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.240170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.463575 (E_RNA) where: Base-Base interactions energy: -400.605 where: short stacking energy: -152.202 Base-Backbone interact. energy: -0.010 local terms energy: -130.848568 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -597.071279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.071279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.357135 (E_RNA) where: Base-Base interactions energy: -426.503 where: short stacking energy: -164.650 Base-Backbone interact. energy: -0.046 local terms energy: -170.807889 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -52.295 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: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -572.612747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.612747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.745843 (E_RNA) where: Base-Base interactions energy: -419.185 where: short stacking energy: -161.950 Base-Backbone interact. energy: -0.018 local terms energy: -153.542750 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -581.857996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.857996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.200361 (E_RNA) where: Base-Base interactions energy: -424.072 where: short stacking energy: -164.454 Base-Backbone interact. energy: 0.945 local terms energy: -159.073429 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -569.275200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.275200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.736349 (E_RNA) where: Base-Base interactions energy: -415.836 where: short stacking energy: -165.029 Base-Backbone interact. energy: 0.268 local terms energy: -154.168835 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -563.519228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.519228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.974899 (E_RNA) where: Base-Base interactions energy: -415.889 where: short stacking energy: -160.378 Base-Backbone interact. energy: -0.634 local terms energy: -150.724395 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.273 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -556.581118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.581118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.751299 (E_RNA) where: Base-Base interactions energy: -401.231 where: short stacking energy: -153.840 Base-Backbone interact. energy: -0.002 local terms energy: -155.518779 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -545.605473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.605473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.102463 (E_RNA) where: Base-Base interactions energy: -401.488 where: short stacking energy: -150.698 Base-Backbone interact. energy: -0.001 local terms energy: -144.613696 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -539.788209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.788209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.087953 (E_RNA) where: Base-Base interactions energy: -388.737 where: short stacking energy: -148.723 Base-Backbone interact. energy: -0.002 local terms energy: -151.349232 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -50.772 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: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -481.803489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.803489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.472862 (E_RNA) where: Base-Base interactions energy: -361.527 where: short stacking energy: -132.733 Base-Backbone interact. energy: -0.824 local terms energy: -122.350493 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -532.192404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.192404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.477139 (E_RNA) where: Base-Base interactions energy: -398.675 where: short stacking energy: -156.154 Base-Backbone interact. energy: -0.004 local terms energy: -133.798299 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -583.536430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.536430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.842800 (E_RNA) where: Base-Base interactions energy: -419.057 where: short stacking energy: -164.597 Base-Backbone interact. energy: -0.002 local terms energy: -164.784423 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -48.841 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: 348 Temperature: 0.950000 Total energy: -595.343512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.343512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.658839 (E_RNA) where: Base-Base interactions energy: -432.019 where: short stacking energy: -166.350 Base-Backbone interact. energy: -0.000 local terms energy: -163.639823 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -48.355 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: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -566.770702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.770702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.007679 (E_RNA) where: Base-Base interactions energy: -416.247 where: short stacking energy: -162.246 Base-Backbone interact. energy: -0.122 local terms energy: -150.637967 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -47.892 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: 348 Temperature: 1.050000 Total energy: -565.907590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.907590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.263211 (E_RNA) where: Base-Base interactions energy: -406.286 where: short stacking energy: -154.441 Base-Backbone interact. energy: -0.247 local terms energy: -159.730220 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -562.577767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.577767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.242956 (E_RNA) where: Base-Base interactions energy: -421.266 where: short stacking energy: -163.810 Base-Backbone interact. energy: -0.010 local terms energy: -141.966458 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -49.996 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: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -548.084716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.084716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.375509 (E_RNA) where: Base-Base interactions energy: -404.221 where: short stacking energy: -155.692 Base-Backbone interact. energy: -0.019 local terms energy: -144.536757 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -551.400216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.400216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.852165 (E_RNA) where: Base-Base interactions energy: -405.069 where: short stacking energy: -156.006 Base-Backbone interact. energy: -0.001 local terms energy: -146.782227 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -534.587399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.587399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.236730 (E_RNA) where: Base-Base interactions energy: -388.297 where: short stacking energy: -151.528 Base-Backbone interact. energy: -0.042 local terms energy: -146.897531 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -544.659171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.659171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.250792 (E_RNA) where: Base-Base interactions energy: -402.318 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.001 local terms energy: -142.931736 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -478.155412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.155412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.668164 (E_RNA) where: Base-Base interactions energy: -346.342 where: short stacking energy: -125.113 Base-Backbone interact. energy: -1.304 local terms energy: -131.022839 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -38.938 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: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -586.848224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.848224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.013273 (E_RNA) where: Base-Base interactions energy: -424.780 where: short stacking energy: -165.151 Base-Backbone interact. energy: -0.280 local terms energy: -161.953526 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -587.730651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.730651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.928388 (E_RNA) where: Base-Base interactions energy: -424.284 where: short stacking energy: -164.924 Base-Backbone interact. energy: -0.001 local terms energy: -163.643018 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -49.261 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: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -566.986904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.986904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.129752 (E_RNA) where: Base-Base interactions energy: -409.341 where: short stacking energy: -159.108 Base-Backbone interact. energy: -0.159 local terms energy: -157.629592 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -564.675561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.675561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.107227 (E_RNA) where: Base-Base interactions energy: -416.585 where: short stacking energy: -162.334 Base-Backbone interact. energy: -0.006 local terms energy: -148.515968 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -563.530440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.530440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.666039 (E_RNA) where: Base-Base interactions energy: -408.991 where: short stacking energy: -161.553 Base-Backbone interact. energy: -0.002 local terms energy: -154.673072 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -48.148 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: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -559.385032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.385032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.700242 (E_RNA) where: Base-Base interactions energy: -414.264 where: short stacking energy: -159.272 Base-Backbone interact. energy: -0.002 local terms energy: -145.434087 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -49.158 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: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -550.799912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.799912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.193703 (E_RNA) where: Base-Base interactions energy: -399.434 where: short stacking energy: -151.569 Base-Backbone interact. energy: -0.124 local terms energy: -151.634890 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -48.268 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: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -541.031706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.031706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.328115 (E_RNA) where: Base-Base interactions energy: -391.905 where: short stacking energy: -145.259 Base-Backbone interact. energy: -0.002 local terms energy: -149.421439 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -546.137991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.137991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.472309 (E_RNA) where: Base-Base interactions energy: -413.686 where: short stacking energy: -156.705 Base-Backbone interact. energy: -0.576 local terms energy: -132.209941 where: bonds (distance) C4'-P energy: -9.756 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -47.606 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: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -475.856867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.856867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.558883 (E_RNA) where: Base-Base interactions energy: -343.908 where: short stacking energy: -127.538 Base-Backbone interact. energy: -1.112 local terms energy: -134.539063 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -596.642778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.642778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.841974 (E_RNA) where: Base-Base interactions energy: -430.160 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.451 local terms energy: -166.230072 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -587.934847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.934847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.317124 (E_RNA) where: Base-Base interactions energy: -421.320 where: short stacking energy: -163.642 Base-Backbone interact. energy: 0.915 local terms energy: -167.912138 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -563.843851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.843851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.122707 (E_RNA) where: Base-Base interactions energy: -407.024 where: short stacking energy: -157.335 Base-Backbone interact. energy: -0.160 local terms energy: -156.939116 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -561.644770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.644770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.241742 (E_RNA) where: Base-Base interactions energy: -404.931 where: short stacking energy: -155.831 Base-Backbone interact. energy: -0.000 local terms energy: -157.310128 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -551.640595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.640595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.881511 (E_RNA) where: Base-Base interactions energy: -412.524 where: short stacking energy: -157.471 Base-Backbone interact. energy: -0.001 local terms energy: -139.357108 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -559.585359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.585359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.085214 (E_RNA) where: Base-Base interactions energy: -403.512 where: short stacking energy: -150.835 Base-Backbone interact. energy: -0.123 local terms energy: -156.450550 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -49.955 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: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -550.445265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.445265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.726501 (E_RNA) where: Base-Base interactions energy: -409.998 where: short stacking energy: -157.808 Base-Backbone interact. energy: -0.002 local terms energy: -140.726255 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -547.498889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.498889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.632239 (E_RNA) where: Base-Base interactions energy: -396.647 where: short stacking energy: -158.987 Base-Backbone interact. energy: -0.001 local terms energy: -150.984570 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -520.757353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.757353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.240968 (E_RNA) where: Base-Base interactions energy: -382.015 where: short stacking energy: -145.753 Base-Backbone interact. energy: -0.024 local terms energy: -139.201643 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -479.030067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.030067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.810510 (E_RNA) where: Base-Base interactions energy: -342.561 where: short stacking energy: -117.468 Base-Backbone interact. energy: -0.901 local terms energy: -136.347642 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -593.030315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.030315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.121194 (E_RNA) where: Base-Base interactions energy: -432.605 where: short stacking energy: -169.808 Base-Backbone interact. energy: -0.158 local terms energy: -160.358531 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -579.990085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.990085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.612138 (E_RNA) where: Base-Base interactions energy: -425.493 where: short stacking energy: -168.174 Base-Backbone interact. energy: -0.001 local terms energy: -155.118732 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -576.985916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.985916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.269847 (E_RNA) where: Base-Base interactions energy: -413.571 where: short stacking energy: -155.547 Base-Backbone interact. energy: -0.413 local terms energy: -163.285678 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -49.656 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: 351 Temperature: 1.050000 Total energy: -564.595383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.595383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.682926 (E_RNA) where: Base-Base interactions energy: -405.984 where: short stacking energy: -150.955 Base-Backbone interact. energy: -0.486 local terms energy: -159.213297 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -46.313 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: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -557.293138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.293138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.494699 (E_RNA) where: Base-Base interactions energy: -408.040 where: short stacking energy: -151.212 Base-Backbone interact. energy: -0.004 local terms energy: -149.450733 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -50.923 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: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -558.606556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.606556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.978294 (E_RNA) where: Base-Base interactions energy: -408.653 where: short stacking energy: -160.811 Base-Backbone interact. energy: -0.005 local terms energy: -150.320586 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -548.999347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.999347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.403418 (E_RNA) where: Base-Base interactions energy: -406.299 where: short stacking energy: -153.968 Base-Backbone interact. energy: -0.010 local terms energy: -143.093955 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -51.648 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: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -541.973195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.973195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.236053 (E_RNA) where: Base-Base interactions energy: -400.713 where: short stacking energy: -156.067 Base-Backbone interact. energy: -0.074 local terms energy: -141.448303 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -527.121953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.121953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.859615 (E_RNA) where: Base-Base interactions energy: -392.356 where: short stacking energy: -147.107 Base-Backbone interact. energy: -0.136 local terms energy: -135.366955 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -48.821 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: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -491.557905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.557905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.605425 (E_RNA) where: Base-Base interactions energy: -363.787 where: short stacking energy: -136.137 Base-Backbone interact. energy: -1.999 local terms energy: -127.819589 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -591.580345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.580345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.147845 (E_RNA) where: Base-Base interactions energy: -428.084 where: short stacking energy: -163.558 Base-Backbone interact. energy: -0.000 local terms energy: -164.063169 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -50.283 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: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -591.499353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.499353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.652050 (E_RNA) where: Base-Base interactions energy: -429.877 where: short stacking energy: -170.373 Base-Backbone interact. energy: -0.003 local terms energy: -162.772322 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -561.802966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.802966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.096841 (E_RNA) where: Base-Base interactions energy: -412.816 where: short stacking energy: -157.052 Base-Backbone interact. energy: -0.158 local terms energy: -149.121915 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -574.879875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.879875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.233185 (E_RNA) where: Base-Base interactions energy: -416.369 where: short stacking energy: -160.382 Base-Backbone interact. energy: -0.002 local terms energy: -158.861573 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -48.443 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: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -551.227731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.227731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.686001 (E_RNA) where: Base-Base interactions energy: -398.898 where: short stacking energy: -155.068 Base-Backbone interact. energy: -0.001 local terms energy: -152.786160 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -553.271790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.271790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.951526 (E_RNA) where: Base-Base interactions energy: -410.871 where: short stacking energy: -157.414 Base-Backbone interact. energy: -0.001 local terms energy: -143.681872 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -45.437 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -545.224819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.224819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.500252 (E_RNA) where: Base-Base interactions energy: -408.761 where: short stacking energy: -160.314 Base-Backbone interact. energy: -0.239 local terms energy: -136.500974 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -46.456 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: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -533.921786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.921786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.148959 (E_RNA) where: Base-Base interactions energy: -393.965 where: short stacking energy: -149.115 Base-Backbone interact. energy: 0.214 local terms energy: -140.398013 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -531.395404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.395404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.888474 (E_RNA) where: Base-Base interactions energy: -399.391 where: short stacking energy: -158.178 Base-Backbone interact. energy: 0.142 local terms energy: -132.639358 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -45.792 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: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -472.580438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.580438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.905166 (E_RNA) where: Base-Base interactions energy: -352.751 where: short stacking energy: -130.381 Base-Backbone interact. energy: -0.473 local terms energy: -123.681404 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -37.938 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: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -590.703210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.703210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.110504 (E_RNA) where: Base-Base interactions energy: -426.196 where: short stacking energy: -166.705 Base-Backbone interact. energy: -0.000 local terms energy: -164.914664 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -575.427877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.427877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.722208 (E_RNA) where: Base-Base interactions energy: -419.436 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.001 local terms energy: -156.285858 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -583.641905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.641905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.838991 (E_RNA) where: Base-Base interactions energy: -420.809 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.001 local terms energy: -163.029298 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -565.103352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.103352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.266941 (E_RNA) where: Base-Base interactions energy: -419.508 where: short stacking energy: -165.522 Base-Backbone interact. energy: -0.242 local terms energy: -145.516940 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -555.079568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.079568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.466838 (E_RNA) where: Base-Base interactions energy: -403.559 where: short stacking energy: -156.426 Base-Backbone interact. energy: -0.004 local terms energy: -151.903732 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -46.256 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: 353 Temperature: 1.150000 Total energy: -558.502711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.502711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.665477 (E_RNA) where: Base-Base interactions energy: -409.102 where: short stacking energy: -154.370 Base-Backbone interact. energy: -0.002 local terms energy: -149.561515 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -560.424573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.424573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.930139 (E_RNA) where: Base-Base interactions energy: -404.042 where: short stacking energy: -156.966 Base-Backbone interact. energy: -0.165 local terms energy: -157.407679 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -542.195740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.195740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.848925 (E_RNA) where: Base-Base interactions energy: -395.730 where: short stacking energy: -155.701 Base-Backbone interact. energy: 1.141 local terms energy: -148.260063 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -49.455 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: 353 Temperature: 1.300000 Total energy: -539.654091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.654091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.012009 (E_RNA) where: Base-Base interactions energy: -389.939 where: short stacking energy: -144.523 Base-Backbone interact. energy: -0.033 local terms energy: -150.040275 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -475.123571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.123571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.320816 (E_RNA) where: Base-Base interactions energy: -354.511 where: short stacking energy: -132.748 Base-Backbone interact. energy: 2.773 local terms energy: -126.582344 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -588.754921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.754921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.844251 (E_RNA) where: Base-Base interactions energy: -423.827 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.284 local terms energy: -164.734080 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -585.100943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.100943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.293295 (E_RNA) where: Base-Base interactions energy: -425.245 where: short stacking energy: -165.907 Base-Backbone interact. energy: -0.000 local terms energy: -160.047880 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -49.539 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: 354 Temperature: 1.000000 Total energy: -567.818604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.818604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.981138 (E_RNA) where: Base-Base interactions energy: -411.746 where: short stacking energy: -157.083 Base-Backbone interact. energy: -0.002 local terms energy: -156.233118 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -50.073 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: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -576.567829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.567829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.932356 (E_RNA) where: Base-Base interactions energy: -416.586 where: short stacking energy: -160.122 Base-Backbone interact. energy: -0.002 local terms energy: -160.344625 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -561.609662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.609662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.614841 (E_RNA) where: Base-Base interactions energy: -404.717 where: short stacking energy: -163.449 Base-Backbone interact. energy: -0.127 local terms energy: -157.770702 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -553.446818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.446818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.132612 (E_RNA) where: Base-Base interactions energy: -412.816 where: short stacking energy: -161.026 Base-Backbone interact. energy: -0.002 local terms energy: -143.174407 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.860 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -545.368095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.368095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.773771 (E_RNA) where: Base-Base interactions energy: -406.783 where: short stacking energy: -155.805 Base-Backbone interact. energy: -0.198 local terms energy: -138.792253 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -536.890342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.890342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.837108 (E_RNA) where: Base-Base interactions energy: -391.959 where: short stacking energy: -151.876 Base-Backbone interact. energy: -0.127 local terms energy: -145.751647 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -46.483 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: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -525.754887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.754887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.260687 (E_RNA) where: Base-Base interactions energy: -389.004 where: short stacking energy: -150.411 Base-Backbone interact. energy: -0.001 local terms energy: -137.256174 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -49.975 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: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -483.914542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.914542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.418936 (E_RNA) where: Base-Base interactions energy: -357.251 where: short stacking energy: -131.080 Base-Backbone interact. energy: 1.303 local terms energy: -129.471170 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -589.464139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.464139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.578678 (E_RNA) where: Base-Base interactions energy: -425.438 where: short stacking energy: -169.672 Base-Backbone interact. energy: -0.542 local terms energy: -163.598361 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -48.462 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: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -568.003398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.003398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.420639 (E_RNA) where: Base-Base interactions energy: -417.375 where: short stacking energy: -158.426 Base-Backbone interact. energy: 0.304 local terms energy: -151.349350 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -582.925376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.925376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.086886 (E_RNA) where: Base-Base interactions energy: -424.860 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.042 local terms energy: -158.185288 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -579.011102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.011102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.337930 (E_RNA) where: Base-Base interactions energy: -418.166 where: short stacking energy: -162.229 Base-Backbone interact. energy: -0.001 local terms energy: -161.171122 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -568.659795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.659795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.969343 (E_RNA) where: Base-Base interactions energy: -411.804 where: short stacking energy: -157.747 Base-Backbone interact. energy: -0.043 local terms energy: -157.122891 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -559.384474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.384474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.492276 (E_RNA) where: Base-Base interactions energy: -411.821 where: short stacking energy: -158.840 Base-Backbone interact. energy: -0.002 local terms energy: -147.669438 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -48.854 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: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -548.895038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.895038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.983748 (E_RNA) where: Base-Base interactions energy: -407.806 where: short stacking energy: -154.833 Base-Backbone interact. energy: -0.000 local terms energy: -142.643237 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -536.621689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.621689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.908316 (E_RNA) where: Base-Base interactions energy: -392.465 where: short stacking energy: -150.975 Base-Backbone interact. energy: -0.284 local terms energy: -144.159164 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -48.400 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: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -530.057647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.057647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.457980 (E_RNA) where: Base-Base interactions energy: -388.758 where: short stacking energy: -147.864 Base-Backbone interact. energy: -0.011 local terms energy: -141.689635 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -45.628 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: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -494.085838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.085838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.794239 (E_RNA) where: Base-Base interactions energy: -370.696 where: short stacking energy: -136.121 Base-Backbone interact. energy: -0.064 local terms energy: -124.976164 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -582.209964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.209964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.733209 (E_RNA) where: Base-Base interactions energy: -419.271 where: short stacking energy: -165.066 Base-Backbone interact. energy: -0.003 local terms energy: -163.459776 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -588.925831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.925831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.316023 (E_RNA) where: Base-Base interactions energy: -420.694 where: short stacking energy: -169.219 Base-Backbone interact. energy: -0.166 local terms energy: -168.456086 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -51.730 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: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -583.540632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.540632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.110869 (E_RNA) where: Base-Base interactions energy: -417.675 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.001 local terms energy: -166.434925 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -50.592 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: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -575.542522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.542522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.891475 (E_RNA) where: Base-Base interactions energy: -420.577 where: short stacking energy: -161.740 Base-Backbone interact. energy: -0.002 local terms energy: -155.312949 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -573.876958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.876958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.060247 (E_RNA) where: Base-Base interactions energy: -427.997 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.002 local terms energy: -146.060270 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -548.058529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.058529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.885149 (E_RNA) where: Base-Base interactions energy: -400.561 where: short stacking energy: -152.151 Base-Backbone interact. energy: -0.001 local terms energy: -148.323317 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -556.350088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.350088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.738148 (E_RNA) where: Base-Base interactions energy: -406.767 where: short stacking energy: -154.670 Base-Backbone interact. energy: -0.002 local terms energy: -151.433190 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -531.545255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.545255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.840864 (E_RNA) where: Base-Base interactions energy: -388.442 where: short stacking energy: -148.312 Base-Backbone interact. energy: -0.001 local terms energy: -143.398493 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -535.158646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.158646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.260433 (E_RNA) where: Base-Base interactions energy: -402.535 where: short stacking energy: -150.446 Base-Backbone interact. energy: -0.015 local terms energy: -132.710759 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -47.391 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: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -477.649827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.649827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.636599 (E_RNA) where: Base-Base interactions energy: -356.521 where: short stacking energy: -139.944 Base-Backbone interact. energy: -1.128 local terms energy: -123.988201 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -41.078 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -591.749771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.749771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.861700 (E_RNA) where: Base-Base interactions energy: -422.839 where: short stacking energy: -166.863 Base-Backbone interact. energy: -0.047 local terms energy: -168.975752 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -586.228410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.228410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.462031 (E_RNA) where: Base-Base interactions energy: -428.208 where: short stacking energy: -162.472 Base-Backbone interact. energy: -0.001 local terms energy: -158.252344 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -578.827554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.827554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.134787 (E_RNA) where: Base-Base interactions energy: -415.187 where: short stacking energy: -162.905 Base-Backbone interact. energy: -0.245 local terms energy: -163.702204 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -50.874 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: 357 Temperature: 1.050000 Total energy: -573.122847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.122847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.710202 (E_RNA) where: Base-Base interactions energy: -417.094 where: short stacking energy: -166.214 Base-Backbone interact. energy: -0.244 local terms energy: -156.372308 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -49.770 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: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -565.140576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.140576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.963610 (E_RNA) where: Base-Base interactions energy: -411.243 where: short stacking energy: -154.654 Base-Backbone interact. energy: -0.123 local terms energy: -154.597182 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -545.723226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.723226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.299244 (E_RNA) where: Base-Base interactions energy: -400.544 where: short stacking energy: -154.026 Base-Backbone interact. energy: -0.015 local terms energy: -146.676749 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -550.416127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.416127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.995332 (E_RNA) where: Base-Base interactions energy: -404.427 where: short stacking energy: -155.943 Base-Backbone interact. energy: -0.281 local terms energy: -146.680470 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -550.545652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.545652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.759696 (E_RNA) where: Base-Base interactions energy: -408.139 where: short stacking energy: -154.796 Base-Backbone interact. energy: -0.009 local terms energy: -142.611498 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -47.580 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: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -529.016864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.016864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.665567 (E_RNA) where: Base-Base interactions energy: -382.342 where: short stacking energy: -149.343 Base-Backbone interact. energy: -0.001 local terms energy: -148.178264 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -470.884955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.884955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.209979 (E_RNA) where: Base-Base interactions energy: -348.724 where: short stacking energy: -131.288 Base-Backbone interact. energy: -0.158 local terms energy: -127.328654 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -593.183313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.183313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.471463 (E_RNA) where: Base-Base interactions energy: -427.552 where: short stacking energy: -167.771 Base-Backbone interact. energy: -0.000 local terms energy: -165.918626 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -581.832558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.832558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.183902 (E_RNA) where: Base-Base interactions energy: -425.857 where: short stacking energy: -165.323 Base-Backbone interact. energy: -0.122 local terms energy: -156.205133 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -582.325951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.325951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.372143 (E_RNA) where: Base-Base interactions energy: -426.700 where: short stacking energy: -158.534 Base-Backbone interact. energy: -0.007 local terms energy: -155.665297 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -561.866946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.866946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.034124 (E_RNA) where: Base-Base interactions energy: -419.285 where: short stacking energy: -161.236 Base-Backbone interact. energy: -0.123 local terms energy: -142.625689 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -552.511177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.511177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.184649 (E_RNA) where: Base-Base interactions energy: -411.620 where: short stacking energy: -158.202 Base-Backbone interact. energy: -0.001 local terms energy: -141.564234 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -561.711543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.711543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.002377 (E_RNA) where: Base-Base interactions energy: -414.841 where: short stacking energy: -159.167 Base-Backbone interact. energy: -0.051 local terms energy: -147.109581 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -528.152192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.152192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.801919 (E_RNA) where: Base-Base interactions energy: -388.360 where: short stacking energy: -146.870 Base-Backbone interact. energy: -0.003 local terms energy: -140.439070 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -541.102060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.102060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.357652 (E_RNA) where: Base-Base interactions energy: -388.571 where: short stacking energy: -151.170 Base-Backbone interact. energy: -0.089 local terms energy: -153.696970 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -486.930931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.930931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.568360 (E_RNA) where: Base-Base interactions energy: -360.817 where: short stacking energy: -130.141 Base-Backbone interact. energy: -0.394 local terms energy: -127.357080 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -532.837041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.837041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.282981 (E_RNA) where: Base-Base interactions energy: -399.064 where: short stacking energy: -150.586 Base-Backbone interact. energy: -0.291 local terms energy: -133.928817 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -48.512 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: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -588.308488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.308488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.512885 (E_RNA) where: Base-Base interactions energy: -421.654 where: short stacking energy: -162.091 Base-Backbone interact. energy: -0.007 local terms energy: -166.852408 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -52.576 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -580.470774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.470774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.746864 (E_RNA) where: Base-Base interactions energy: -423.864 where: short stacking energy: -163.130 Base-Backbone interact. energy: -0.000 local terms energy: -156.882356 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -49.123 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: 359 Temperature: 1.000000 Total energy: -582.471503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.471503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.627170 (E_RNA) where: Base-Base interactions energy: -427.249 where: short stacking energy: -165.989 Base-Backbone interact. energy: 0.244 local terms energy: -155.621879 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -565.785460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.785460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.920538 (E_RNA) where: Base-Base interactions energy: -415.975 where: short stacking energy: -153.905 Base-Backbone interact. energy: -0.002 local terms energy: -152.290520 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.347 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -561.316642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.316642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.765156 (E_RNA) where: Base-Base interactions energy: -415.915 where: short stacking energy: -162.952 Base-Backbone interact. energy: -0.001 local terms energy: -145.848443 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -49.020 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: 359 Temperature: 1.150000 Total energy: -563.343234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.343234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.942718 (E_RNA) where: Base-Base interactions energy: -412.224 where: short stacking energy: -157.356 Base-Backbone interact. energy: -0.077 local terms energy: -151.640996 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -549.382410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.382410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.262343 (E_RNA) where: Base-Base interactions energy: -398.705 where: short stacking energy: -153.692 Base-Backbone interact. energy: -0.008 local terms energy: -151.549752 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -50.074 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: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -542.271639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.271639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.487827 (E_RNA) where: Base-Base interactions energy: -401.740 where: short stacking energy: -157.748 Base-Backbone interact. energy: -0.003 local terms energy: -140.744424 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -46.519 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: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -483.781315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.781315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.058340 (E_RNA) where: Base-Base interactions energy: -353.372 where: short stacking energy: -131.179 Base-Backbone interact. energy: -0.241 local terms energy: -131.444571 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -518.356194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.356194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.604558 (E_RNA) where: Base-Base interactions energy: -381.070 where: short stacking energy: -147.878 Base-Backbone interact. energy: -0.123 local terms energy: -137.411777 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -45.433 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: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -597.506973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.506973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.630804 (E_RNA) where: Base-Base interactions energy: -429.820 where: short stacking energy: -168.130 Base-Backbone interact. energy: -0.000 local terms energy: -167.810182 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -583.282551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.282551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.435053 (E_RNA) where: Base-Base interactions energy: -421.498 where: short stacking energy: -162.379 Base-Backbone interact. energy: -0.001 local terms energy: -161.936723 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -48.201 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: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -577.982908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.982908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.354280 (E_RNA) where: Base-Base interactions energy: -419.727 where: short stacking energy: -159.339 Base-Backbone interact. energy: -0.167 local terms energy: -158.460326 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -49.358 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: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -574.446700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.446700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.670283 (E_RNA) where: Base-Base interactions energy: -425.265 where: short stacking energy: -165.041 Base-Backbone interact. energy: -0.006 local terms energy: -150.012515 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -569.415156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.415156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.608693 (E_RNA) where: Base-Base interactions energy: -404.187 where: short stacking energy: -157.614 Base-Backbone interact. energy: -0.002 local terms energy: -165.419344 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -551.445860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.445860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.246486 (E_RNA) where: Base-Base interactions energy: -401.012 where: short stacking energy: -159.603 Base-Backbone interact. energy: -0.003 local terms energy: -151.232006 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -46.728 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: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -537.119302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.119302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.862469 (E_RNA) where: Base-Base interactions energy: -394.446 where: short stacking energy: -150.054 Base-Backbone interact. energy: -0.045 local terms energy: -143.371745 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -48.733 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: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -536.430322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.430322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.919040 (E_RNA) where: Base-Base interactions energy: -398.940 where: short stacking energy: -153.687 Base-Backbone interact. energy: 2.800 local terms energy: -140.779266 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -534.669316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.669316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.132445 (E_RNA) where: Base-Base interactions energy: -404.025 where: short stacking energy: -155.524 Base-Backbone interact. energy: -0.002 local terms energy: -131.105882 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -47.767 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: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -469.196628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.196628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.183282 (E_RNA) where: Base-Base interactions energy: -343.710 where: short stacking energy: -126.293 Base-Backbone interact. energy: -0.393 local terms energy: -130.080229 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -598.792955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.792955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.985657 (E_RNA) where: Base-Base interactions energy: -429.630 where: short stacking energy: -167.212 Base-Backbone interact. energy: -0.001 local terms energy: -169.353956 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -586.237326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.237326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.841091 (E_RNA) where: Base-Base interactions energy: -430.276 where: short stacking energy: -164.105 Base-Backbone interact. energy: -0.122 local terms energy: -156.442982 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -578.355301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.355301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.390766 (E_RNA) where: Base-Base interactions energy: -429.423 where: short stacking energy: -166.298 Base-Backbone interact. energy: -0.001 local terms energy: -148.966050 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -49.181 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: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -568.612625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.612625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.965584 (E_RNA) where: Base-Base interactions energy: -411.666 where: short stacking energy: -156.619 Base-Backbone interact. energy: -0.018 local terms energy: -157.694022 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -564.364824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.364824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.443204 (E_RNA) where: Base-Base interactions energy: -413.597 where: short stacking energy: -158.241 Base-Backbone interact. energy: -0.002 local terms energy: -150.844058 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -48.645 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: 361 Temperature: 1.150000 Total energy: -540.035446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.035446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.425116 (E_RNA) where: Base-Base interactions energy: -397.725 where: short stacking energy: -154.016 Base-Backbone interact. energy: 2.618 local terms energy: -145.318329 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -563.701578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.701578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.293138 (E_RNA) where: Base-Base interactions energy: -406.529 where: short stacking energy: -155.594 Base-Backbone interact. energy: -0.001 local terms energy: -157.763914 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -49.040 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: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -539.597604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.597604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.908144 (E_RNA) where: Base-Base interactions energy: -409.506 where: short stacking energy: -152.377 Base-Backbone interact. energy: -0.002 local terms energy: -130.400405 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -546.814774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.814774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.019540 (E_RNA) where: Base-Base interactions energy: -405.644 where: short stacking energy: -153.935 Base-Backbone interact. energy: -0.002 local terms energy: -141.373552 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -49.619 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: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -469.007153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.007153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.545161 (E_RNA) where: Base-Base interactions energy: -356.052 where: short stacking energy: -131.726 Base-Backbone interact. energy: 0.250 local terms energy: -120.599324 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.856 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -581.330080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.330080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.529059 (E_RNA) where: Base-Base interactions energy: -420.098 where: short stacking energy: -162.401 Base-Backbone interact. energy: -0.016 local terms energy: -161.415119 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -51.225 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: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -592.680385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.680385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.963839 (E_RNA) where: Base-Base interactions energy: -425.732 where: short stacking energy: -169.311 Base-Backbone interact. energy: -0.001 local terms energy: -167.230660 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -52.639 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: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -580.748647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.748647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.096390 (E_RNA) where: Base-Base interactions energy: -419.651 where: short stacking energy: -169.206 Base-Backbone interact. energy: -0.003 local terms energy: -162.325365 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -576.060898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.060898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.517721 (E_RNA) where: Base-Base interactions energy: -416.397 where: short stacking energy: -158.971 Base-Backbone interact. energy: -0.033 local terms energy: -160.088610 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -49.710 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: 362 Temperature: 1.100000 Total energy: -563.714111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.714111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.982918 (E_RNA) where: Base-Base interactions energy: -415.585 where: short stacking energy: -160.622 Base-Backbone interact. energy: -0.077 local terms energy: -148.320687 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -49.220 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: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -563.051678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.051678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.980401 (E_RNA) where: Base-Base interactions energy: -401.932 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.001 local terms energy: -162.047017 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -50.722 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: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -543.651091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.651091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.905764 (E_RNA) where: Base-Base interactions energy: -402.563 where: short stacking energy: -150.311 Base-Backbone interact. energy: -0.004 local terms energy: -141.339581 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -547.052243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.052243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.167927 (E_RNA) where: Base-Base interactions energy: -399.008 where: short stacking energy: -146.267 Base-Backbone interact. energy: -0.002 local terms energy: -148.157856 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -539.620708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.620708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.389808 (E_RNA) where: Base-Base interactions energy: -399.584 where: short stacking energy: -155.604 Base-Backbone interact. energy: -0.124 local terms energy: -140.681860 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -447.451392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.451392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.454837 (E_RNA) where: Base-Base interactions energy: -341.784 where: short stacking energy: -126.968 Base-Backbone interact. energy: 7.258 local terms energy: -117.928767 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -31.846 Dist. restrs. and SS energy: 5.003 (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: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -585.139736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.139736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.304457 (E_RNA) where: Base-Base interactions energy: -422.088 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.134 local terms energy: -163.083005 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -588.597155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.597155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.944633 (E_RNA) where: Base-Base interactions energy: -428.855 where: short stacking energy: -167.577 Base-Backbone interact. energy: -0.001 local terms energy: -160.089325 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -51.608 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: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -586.512087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.512087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.620094 (E_RNA) where: Base-Base interactions energy: -423.441 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.001 local terms energy: -163.177883 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -557.184884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.184884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.646553 (E_RNA) where: Base-Base interactions energy: -414.757 where: short stacking energy: -157.233 Base-Backbone interact. energy: -0.009 local terms energy: -142.880065 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -47.639 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: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -573.891523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.891523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.244296 (E_RNA) where: Base-Base interactions energy: -416.341 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.164 local terms energy: -157.739345 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -51.801 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: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -548.087564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.087564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.110944 (E_RNA) where: Base-Base interactions energy: -403.734 where: short stacking energy: -154.765 Base-Backbone interact. energy: -0.123 local terms energy: -145.253599 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -49.215 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: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -568.806451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.806451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.996465 (E_RNA) where: Base-Base interactions energy: -411.500 where: short stacking energy: -158.410 Base-Backbone interact. energy: -0.000 local terms energy: -157.496368 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -535.296647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.296647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.094488 (E_RNA) where: Base-Base interactions energy: -401.663 where: short stacking energy: -151.555 Base-Backbone interact. energy: -0.006 local terms energy: -134.425221 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -46.682 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: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -537.210493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.210493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.491055 (E_RNA) where: Base-Base interactions energy: -391.428 where: short stacking energy: -148.458 Base-Backbone interact. energy: -0.003 local terms energy: -146.059866 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -47.784 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: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -452.422873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.422873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.975559 (E_RNA) where: Base-Base interactions energy: -342.535 where: short stacking energy: -130.462 Base-Backbone interact. energy: 1.417 local terms energy: -112.858181 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -35.858 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: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -591.156947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.156947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.282329 (E_RNA) where: Base-Base interactions energy: -433.703 where: short stacking energy: -169.301 Base-Backbone interact. energy: -0.002 local terms energy: -157.577547 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -584.268774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.268774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.401131 (E_RNA) where: Base-Base interactions energy: -421.816 where: short stacking energy: -159.633 Base-Backbone interact. energy: -0.014 local terms energy: -162.570770 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -568.998961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.998961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.591813 (E_RNA) where: Base-Base interactions energy: -407.742 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.329 local terms energy: -161.520382 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -48.816 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: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -574.860578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.860578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.237834 (E_RNA) where: Base-Base interactions energy: -420.745 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.003 local terms energy: -154.746513 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -556.831365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.831365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.507924 (E_RNA) where: Base-Base interactions energy: -415.699 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.063 local terms energy: -141.745771 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -555.843135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.843135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.218166 (E_RNA) where: Base-Base interactions energy: -409.588 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.024 local terms energy: -146.605943 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -561.400736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.400736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.587577 (E_RNA) where: Base-Base interactions energy: -410.665 where: short stacking energy: -156.751 Base-Backbone interact. energy: -0.124 local terms energy: -150.798448 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -554.388604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.388604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.176843 (E_RNA) where: Base-Base interactions energy: -406.496 where: short stacking energy: -158.895 Base-Backbone interact. energy: -0.179 local terms energy: -149.631146 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -540.765158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.765158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.771217 (E_RNA) where: Base-Base interactions energy: -394.531 where: short stacking energy: -148.779 Base-Backbone interact. energy: -0.001 local terms energy: -147.238947 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -49.048 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: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -456.946446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.946446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.104554 (E_RNA) where: Base-Base interactions energy: -329.970 where: short stacking energy: -118.906 Base-Backbone interact. energy: 0.198 local terms energy: -134.333486 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 7.158 (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: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -596.515686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.515686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.627520 (E_RNA) where: Base-Base interactions energy: -432.747 where: short stacking energy: -166.899 Base-Backbone interact. energy: -0.001 local terms energy: -163.879697 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -580.857246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.857246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.329698 (E_RNA) where: Base-Base interactions energy: -414.711 where: short stacking energy: -164.739 Base-Backbone interact. energy: -0.004 local terms energy: -166.614578 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -52.706 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: 365 Temperature: 1.000000 Total energy: -566.068979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.068979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.366642 (E_RNA) where: Base-Base interactions energy: -418.218 where: short stacking energy: -163.647 Base-Backbone interact. energy: -0.001 local terms energy: -148.148313 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -571.242244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.242244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.634902 (E_RNA) where: Base-Base interactions energy: -417.663 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.000 local terms energy: -153.971429 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -558.559979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.559979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.813554 (E_RNA) where: Base-Base interactions energy: -407.522 where: short stacking energy: -155.038 Base-Backbone interact. energy: -0.001 local terms energy: -151.291219 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -50.596 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: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -563.496038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.496038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.767215 (E_RNA) where: Base-Base interactions energy: -406.723 where: short stacking energy: -158.690 Base-Backbone interact. energy: -0.001 local terms energy: -157.043078 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -52.605 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -553.531223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.531223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.748710 (E_RNA) where: Base-Base interactions energy: -412.533 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.018 local terms energy: -141.197322 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -49.351 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: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -553.129465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.129465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.883923 (E_RNA) where: Base-Base interactions energy: -401.429 where: short stacking energy: -159.470 Base-Backbone interact. energy: -0.015 local terms energy: -152.439237 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -536.091975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.091975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.508048 (E_RNA) where: Base-Base interactions energy: -393.197 where: short stacking energy: -153.110 Base-Backbone interact. energy: -0.077 local terms energy: -143.234101 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -442.760563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.760563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.761201 (E_RNA) where: Base-Base interactions energy: -315.180 where: short stacking energy: -115.079 Base-Backbone interact. energy: -0.702 local terms energy: -132.109664 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -590.335725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.335725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.445774 (E_RNA) where: Base-Base interactions energy: -424.405 where: short stacking energy: -166.473 Base-Backbone interact. energy: -0.045 local terms energy: -165.996160 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -47.316 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: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -576.834715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.834715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.035626 (E_RNA) where: Base-Base interactions energy: -408.605 where: short stacking energy: -153.982 Base-Backbone interact. energy: -0.001 local terms energy: -168.429782 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -576.013162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.013162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.123429 (E_RNA) where: Base-Base interactions energy: -423.830 where: short stacking energy: -162.307 Base-Backbone interact. energy: -0.001 local terms energy: -152.292614 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -47.947 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: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -558.131919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.131919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.463221 (E_RNA) where: Base-Base interactions energy: -409.270 where: short stacking energy: -152.611 Base-Backbone interact. energy: -0.004 local terms energy: -149.188627 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -563.092212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.092212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.524569 (E_RNA) where: Base-Base interactions energy: -408.613 where: short stacking energy: -155.110 Base-Backbone interact. energy: -0.041 local terms energy: -154.870071 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -47.627 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: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -563.822374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.822374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.203976 (E_RNA) where: Base-Base interactions energy: -414.426 where: short stacking energy: -164.916 Base-Backbone interact. energy: -0.004 local terms energy: -149.774006 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -49.242 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: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -553.222298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.222298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.498675 (E_RNA) where: Base-Base interactions energy: -410.321 where: short stacking energy: -158.430 Base-Backbone interact. energy: -0.007 local terms energy: -143.171267 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -50.158 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: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -550.759348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.759348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.378863 (E_RNA) where: Base-Base interactions energy: -407.941 where: short stacking energy: -154.992 Base-Backbone interact. energy: -0.001 local terms energy: -143.437184 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -46.564 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: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -521.676675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.676675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.323968 (E_RNA) where: Base-Base interactions energy: -394.672 where: short stacking energy: -152.376 Base-Backbone interact. energy: -0.042 local terms energy: -127.609640 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -403.032583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.032583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.030427 (E_RNA) where: Base-Base interactions energy: -303.061 where: short stacking energy: -105.321 Base-Backbone interact. energy: -0.348 local terms energy: -104.838419 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -30.729 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -603.300762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.300762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.941220 (E_RNA) where: Base-Base interactions energy: -435.296 where: short stacking energy: -170.471 Base-Backbone interact. energy: -0.003 local terms energy: -168.642750 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -51.827 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: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -584.690263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.690263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.197930 (E_RNA) where: Base-Base interactions energy: -423.763 where: short stacking energy: -167.576 Base-Backbone interact. energy: -0.141 local terms energy: -161.293988 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -49.095 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: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -580.058910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.058910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.417932 (E_RNA) where: Base-Base interactions energy: -414.289 where: short stacking energy: -166.681 Base-Backbone interact. energy: -0.004 local terms energy: -166.125412 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -51.107 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: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -563.445413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.445413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.695678 (E_RNA) where: Base-Base interactions energy: -414.502 where: short stacking energy: -163.302 Base-Backbone interact. energy: -0.005 local terms energy: -149.188690 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -570.342383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.342383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.802852 (E_RNA) where: Base-Base interactions energy: -414.148 where: short stacking energy: -160.833 Base-Backbone interact. energy: -0.001 local terms energy: -156.654695 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -563.797462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.797462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.973328 (E_RNA) where: Base-Base interactions energy: -419.220 where: short stacking energy: -161.605 Base-Backbone interact. energy: -0.021 local terms energy: -144.732587 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -49.648 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: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -556.029669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.029669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.180438 (E_RNA) where: Base-Base interactions energy: -407.740 where: short stacking energy: -157.311 Base-Backbone interact. energy: -0.000 local terms energy: -148.439774 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -531.127077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.127077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.485351 (E_RNA) where: Base-Base interactions energy: -387.580 where: short stacking energy: -148.325 Base-Backbone interact. energy: -0.026 local terms energy: -146.923779 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.044 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -516.285609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.285609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.517064 (E_RNA) where: Base-Base interactions energy: -383.095 where: short stacking energy: -141.537 Base-Backbone interact. energy: -0.003 local terms energy: -133.418867 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -409.306046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.306046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.628773 (E_RNA) where: Base-Base interactions energy: -323.102 where: short stacking energy: -110.378 Base-Backbone interact. energy: 2.106 local terms energy: -96.633582 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -26.152 Dist. restrs. and SS energy: 8.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -582.171730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.171730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.516596 (E_RNA) where: Base-Base interactions energy: -421.096 where: short stacking energy: -161.140 Base-Backbone interact. energy: -0.008 local terms energy: -161.411909 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -50.910 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: 368 Temperature: 0.950000 Total energy: -580.299104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.299104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.640544 (E_RNA) where: Base-Base interactions energy: -423.537 where: short stacking energy: -163.556 Base-Backbone interact. energy: -0.000 local terms energy: -157.103042 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -595.614827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.614827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.748762 (E_RNA) where: Base-Base interactions energy: -434.690 where: short stacking energy: -170.234 Base-Backbone interact. energy: -0.001 local terms energy: -161.057854 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -51.440 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: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -568.778448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.778448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.148940 (E_RNA) where: Base-Base interactions energy: -412.381 where: short stacking energy: -158.359 Base-Backbone interact. energy: -0.003 local terms energy: -156.765102 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -572.457435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.457435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.779325 (E_RNA) where: Base-Base interactions energy: -414.822 where: short stacking energy: -162.884 Base-Backbone interact. energy: -0.003 local terms energy: -157.953892 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -561.407105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.407105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.665043 (E_RNA) where: Base-Base interactions energy: -413.954 where: short stacking energy: -160.387 Base-Backbone interact. energy: -0.101 local terms energy: -147.610276 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -542.424366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.424366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.644188 (E_RNA) where: Base-Base interactions energy: -406.516 where: short stacking energy: -156.716 Base-Backbone interact. energy: -0.001 local terms energy: -136.126583 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -48.173 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: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -535.918079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.918079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.131708 (E_RNA) where: Base-Base interactions energy: -391.374 where: short stacking energy: -146.506 Base-Backbone interact. energy: -0.001 local terms energy: -144.756560 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -48.783 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: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -528.790462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.790462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.274538 (E_RNA) where: Base-Base interactions energy: -404.176 where: short stacking energy: -151.620 Base-Backbone interact. energy: -0.008 local terms energy: -125.089655 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -12.365 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -420.354995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.354995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.439687 (E_RNA) where: Base-Base interactions energy: -317.994 where: short stacking energy: -118.117 Base-Backbone interact. energy: 1.868 local terms energy: -109.313240 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -25.268 Dist. restrs. and SS energy: 5.085 (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: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -595.558938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.558938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.898227 (E_RNA) where: Base-Base interactions energy: -430.255 where: short stacking energy: -171.441 Base-Backbone interact. energy: -0.000 local terms energy: -167.284885 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.642 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -589.919205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.919205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.196233 (E_RNA) where: Base-Base interactions energy: -425.309 where: short stacking energy: -168.373 Base-Backbone interact. energy: -0.006 local terms energy: -164.880441 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -575.774379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.774379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.218108 (E_RNA) where: Base-Base interactions energy: -409.236 where: short stacking energy: -158.341 Base-Backbone interact. energy: -0.001 local terms energy: -166.981013 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -49.582 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: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -569.525200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.525200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.663073 (E_RNA) where: Base-Base interactions energy: -421.014 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.002 local terms energy: -148.646600 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -573.273059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.273059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.447450 (E_RNA) where: Base-Base interactions energy: -422.649 where: short stacking energy: -166.173 Base-Backbone interact. energy: -0.012 local terms energy: -150.786862 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -49.068 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: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -558.203986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.203986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.507286 (E_RNA) where: Base-Base interactions energy: -406.559 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.001 local terms energy: -151.947468 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -550.112263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.112263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.490540 (E_RNA) where: Base-Base interactions energy: -399.353 where: short stacking energy: -145.714 Base-Backbone interact. energy: -0.716 local terms energy: -150.421086 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -46.503 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: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -544.896637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.896637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.050894 (E_RNA) where: Base-Base interactions energy: -397.679 where: short stacking energy: -149.223 Base-Backbone interact. energy: -0.049 local terms energy: -147.323539 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -46.802 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: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -540.596937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.596937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.924622 (E_RNA) where: Base-Base interactions energy: -402.555 where: short stacking energy: -156.263 Base-Backbone interact. energy: -0.006 local terms energy: -138.363861 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -47.536 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: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -414.657092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.657092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.237842 (E_RNA) where: Base-Base interactions energy: -304.193 where: short stacking energy: -114.384 Base-Backbone interact. energy: 1.220 local terms energy: -119.265771 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -32.903 Dist. restrs. and SS energy: 7.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -595.881342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.881342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.454043 (E_RNA) where: Base-Base interactions energy: -429.737 where: short stacking energy: -168.360 Base-Backbone interact. energy: -0.412 local terms energy: -166.305492 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -52.962 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: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -580.921602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.921602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.996445 (E_RNA) where: Base-Base interactions energy: -429.597 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.003 local terms energy: -151.396292 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -575.109513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.109513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.972758 (E_RNA) where: Base-Base interactions energy: -420.931 where: short stacking energy: -161.869 Base-Backbone interact. energy: -0.001 local terms energy: -155.041198 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -50.039 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: 370 Temperature: 1.050000 Total energy: -591.168339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.168339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.256808 (E_RNA) where: Base-Base interactions energy: -430.296 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.000 local terms energy: -160.960579 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -49.325 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: 370 Temperature: 1.100000 Total energy: -561.757501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.757501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.574335 (E_RNA) where: Base-Base interactions energy: -408.246 where: short stacking energy: -156.015 Base-Backbone interact. energy: -0.004 local terms energy: -154.324572 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -51.057 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: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -554.060613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.060613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.440228 (E_RNA) where: Base-Base interactions energy: -405.258 where: short stacking energy: -153.587 Base-Backbone interact. energy: -0.001 local terms energy: -149.181414 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -49.062 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: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -550.674799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.674799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.306021 (E_RNA) where: Base-Base interactions energy: -395.962 where: short stacking energy: -151.062 Base-Backbone interact. energy: -0.003 local terms energy: -155.341065 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -550.252228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.252228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.725385 (E_RNA) where: Base-Base interactions energy: -406.985 where: short stacking energy: -156.927 Base-Backbone interact. energy: -0.001 local terms energy: -143.738759 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -546.718332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.718332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.952967 (E_RNA) where: Base-Base interactions energy: -396.087 where: short stacking energy: -150.201 Base-Backbone interact. energy: -0.001 local terms energy: -150.864961 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -48.098 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: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -427.162558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.162558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.824703 (E_RNA) where: Base-Base interactions energy: -312.803 where: short stacking energy: -122.194 Base-Backbone interact. energy: 0.121 local terms energy: -119.142372 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -597.876365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.876365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.202267 (E_RNA) where: Base-Base interactions energy: -425.872 where: short stacking energy: -163.775 Base-Backbone interact. energy: -0.002 local terms energy: -172.328356 where: bonds (distance) C4'-P energy: -33.910 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -584.988019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.988019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.071325 (E_RNA) where: Base-Base interactions energy: -423.084 where: short stacking energy: -163.865 Base-Backbone interact. energy: -0.001 local terms energy: -161.986631 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -581.099321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.099321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.304105 (E_RNA) where: Base-Base interactions energy: -416.383 where: short stacking energy: -157.753 Base-Backbone interact. energy: -0.238 local terms energy: -165.098921 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -575.149646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.149646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.533426 (E_RNA) where: Base-Base interactions energy: -416.030 where: short stacking energy: -161.538 Base-Backbone interact. energy: -0.166 local terms energy: -159.336677 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -49.296 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: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -570.669000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.669000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.940305 (E_RNA) where: Base-Base interactions energy: -420.669 where: short stacking energy: -166.398 Base-Backbone interact. energy: -0.002 local terms energy: -150.269543 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -547.903130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.903130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.322932 (E_RNA) where: Base-Base interactions energy: -405.029 where: short stacking energy: -160.558 Base-Backbone interact. energy: -0.158 local terms energy: -143.136161 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -543.801328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.801328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.962009 (E_RNA) where: Base-Base interactions energy: -399.238 where: short stacking energy: -150.784 Base-Backbone interact. energy: 0.265 local terms energy: -144.988632 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -556.144226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.144226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.624929 (E_RNA) where: Base-Base interactions energy: -395.723 where: short stacking energy: -149.930 Base-Backbone interact. energy: -0.291 local terms energy: -160.610879 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -523.222752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.222752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.997958 (E_RNA) where: Base-Base interactions energy: -377.421 where: short stacking energy: -147.757 Base-Backbone interact. energy: -0.019 local terms energy: -146.558378 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -47.683 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: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -442.462908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.462908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.147035 (E_RNA) where: Base-Base interactions energy: -331.747 where: short stacking energy: -122.155 Base-Backbone interact. energy: -1.301 local terms energy: -114.099269 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -30.452 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -598.120621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.120621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.190159 (E_RNA) where: Base-Base interactions energy: -429.004 where: short stacking energy: -167.850 Base-Backbone interact. energy: -0.010 local terms energy: -169.175991 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -51.260 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: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -586.964488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.964488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.071932 (E_RNA) where: Base-Base interactions energy: -429.268 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.042 local terms energy: -157.762506 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -583.595308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.595308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.854422 (E_RNA) where: Base-Base interactions energy: -423.501 where: short stacking energy: -160.820 Base-Backbone interact. energy: -0.003 local terms energy: -160.774444 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -588.139003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.139003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.415555 (E_RNA) where: Base-Base interactions energy: -422.560 where: short stacking energy: -163.616 Base-Backbone interact. energy: -0.041 local terms energy: -166.157442 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -568.078358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.078358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.386655 (E_RNA) where: Base-Base interactions energy: -416.097 where: short stacking energy: -164.609 Base-Backbone interact. energy: -0.001 local terms energy: -152.289243 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -46.316 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: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -553.159691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.159691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.371158 (E_RNA) where: Base-Base interactions energy: -404.418 where: short stacking energy: -153.197 Base-Backbone interact. energy: -0.001 local terms energy: -149.315659 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -553.854052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.854052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.608602 (E_RNA) where: Base-Base interactions energy: -406.879 where: short stacking energy: -161.243 Base-Backbone interact. energy: -0.002 local terms energy: -147.814881 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -546.964601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.964601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.643950 (E_RNA) where: Base-Base interactions energy: -401.116 where: short stacking energy: -151.920 Base-Backbone interact. energy: -0.010 local terms energy: -146.517924 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -522.032491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.032491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.918413 (E_RNA) where: Base-Base interactions energy: -385.381 where: short stacking energy: -149.980 Base-Backbone interact. energy: -0.008 local terms energy: -137.529848 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -460.477267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.477267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.027718 (E_RNA) where: Base-Base interactions energy: -347.687 where: short stacking energy: -128.512 Base-Backbone interact. energy: -0.406 local terms energy: -115.380944 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -599.440956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.440956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.502868 (E_RNA) where: Base-Base interactions energy: -436.668 where: short stacking energy: -169.690 Base-Backbone interact. energy: -0.006 local terms energy: -162.829101 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -50.874 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: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -587.988813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.988813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.994307 (E_RNA) where: Base-Base interactions energy: -417.807 where: short stacking energy: -158.376 Base-Backbone interact. energy: -0.002 local terms energy: -170.185704 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -52.451 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: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -584.684321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.684321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.886708 (E_RNA) where: Base-Base interactions energy: -425.282 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.041 local terms energy: -159.563702 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -571.812671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.812671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.132882 (E_RNA) where: Base-Base interactions energy: -420.399 where: short stacking energy: -161.476 Base-Backbone interact. energy: -0.001 local terms energy: -151.733543 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -47.743 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: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -564.314659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.314659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.563829 (E_RNA) where: Base-Base interactions energy: -413.966 where: short stacking energy: -157.729 Base-Backbone interact. energy: -0.004 local terms energy: -150.593775 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -552.620544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.620544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.897383 (E_RNA) where: Base-Base interactions energy: -405.270 where: short stacking energy: -152.684 Base-Backbone interact. energy: -0.316 local terms energy: -147.311651 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -556.815623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.815623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.396512 (E_RNA) where: Base-Base interactions energy: -413.654 where: short stacking energy: -159.905 Base-Backbone interact. energy: -0.001 local terms energy: -143.741738 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -547.364779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.364779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.072470 (E_RNA) where: Base-Base interactions energy: -395.617 where: short stacking energy: -155.063 Base-Backbone interact. energy: -0.243 local terms energy: -153.289592 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -512.025516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.025516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.716347 (E_RNA) where: Base-Base interactions energy: -382.394 where: short stacking energy: -140.930 Base-Backbone interact. energy: -0.001 local terms energy: -130.321363 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -44.342 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: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -459.860737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.860737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.989810 (E_RNA) where: Base-Base interactions energy: -335.444 where: short stacking energy: -126.093 Base-Backbone interact. energy: -0.278 local terms energy: -128.268445 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -594.349789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.349789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.571431 (E_RNA) where: Base-Base interactions energy: -434.872 where: short stacking energy: -171.745 Base-Backbone interact. energy: -0.000 local terms energy: -159.699599 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -48.158 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: 374 Temperature: 0.950000 Total energy: -581.978925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.978925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.353671 (E_RNA) where: Base-Base interactions energy: -419.746 where: short stacking energy: -162.237 Base-Backbone interact. energy: -0.003 local terms energy: -162.604349 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -50.216 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: 374 Temperature: 1.000000 Total energy: -577.081285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.081285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.107584 (E_RNA) where: Base-Base interactions energy: -420.934 where: short stacking energy: -164.030 Base-Backbone interact. energy: -0.001 local terms energy: -157.172514 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -50.222 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: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -572.510813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.510813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.573361 (E_RNA) where: Base-Base interactions energy: -413.472 where: short stacking energy: -157.268 Base-Backbone interact. energy: -0.041 local terms energy: -159.059740 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -49.153 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: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -568.741221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.741221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.939718 (E_RNA) where: Base-Base interactions energy: -411.817 where: short stacking energy: -158.994 Base-Backbone interact. energy: -0.826 local terms energy: -157.231867 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -556.146503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.146503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.940741 (E_RNA) where: Base-Base interactions energy: -400.859 where: short stacking energy: -152.202 Base-Backbone interact. energy: -0.002 local terms energy: -156.079641 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -50.884 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: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -546.700242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.700242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.411070 (E_RNA) where: Base-Base interactions energy: -408.284 where: short stacking energy: -156.489 Base-Backbone interact. energy: -0.001 local terms energy: -142.663812 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.538 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -538.021757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.021757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.503999 (E_RNA) where: Base-Base interactions energy: -399.120 where: short stacking energy: -155.579 Base-Backbone interact. energy: -0.001 local terms energy: -139.383055 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -47.873 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: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -529.489388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.489388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.228471 (E_RNA) where: Base-Base interactions energy: -393.863 where: short stacking energy: -150.463 Base-Backbone interact. energy: -0.575 local terms energy: -135.789610 where: bonds (distance) C4'-P energy: -9.111 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -466.957082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.957082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.722455 (E_RNA) where: Base-Base interactions energy: -352.241 where: short stacking energy: -135.375 Base-Backbone interact. energy: -0.047 local terms energy: -116.435320 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 1.765 (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: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -592.472047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.472047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.706620 (E_RNA) where: Base-Base interactions energy: -432.183 where: short stacking energy: -168.458 Base-Backbone interact. energy: -0.043 local terms energy: -160.481450 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -50.731 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: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -580.194398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.194398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.530416 (E_RNA) where: Base-Base interactions energy: -417.403 where: short stacking energy: -156.419 Base-Backbone interact. energy: -0.010 local terms energy: -163.117727 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -571.873776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.873776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.261569 (E_RNA) where: Base-Base interactions energy: -405.868 where: short stacking energy: -155.012 Base-Backbone interact. energy: -0.043 local terms energy: -166.350826 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -48.683 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: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -581.554935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.554935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.932866 (E_RNA) where: Base-Base interactions energy: -424.413 where: short stacking energy: -167.546 Base-Backbone interact. energy: -0.167 local terms energy: -157.353394 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -566.979307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.979307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.356086 (E_RNA) where: Base-Base interactions energy: -409.374 where: short stacking energy: -157.604 Base-Backbone interact. energy: -0.018 local terms energy: -157.963861 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -47.580 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: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -553.644548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.644548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.823330 (E_RNA) where: Base-Base interactions energy: -413.399 where: short stacking energy: -159.849 Base-Backbone interact. energy: -0.207 local terms energy: -142.294239 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.077 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -553.597419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.597419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.860369 (E_RNA) where: Base-Base interactions energy: -408.722 where: short stacking energy: -155.020 Base-Backbone interact. energy: -0.044 local terms energy: -145.094229 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -548.306201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.306201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.550672 (E_RNA) where: Base-Base interactions energy: -412.984 where: short stacking energy: -155.723 Base-Backbone interact. energy: -0.006 local terms energy: -135.560969 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -49.887 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: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -527.220052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.220052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.711910 (E_RNA) where: Base-Base interactions energy: -390.018 where: short stacking energy: -142.454 Base-Backbone interact. energy: -0.036 local terms energy: -137.657531 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -488.857562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.857562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.430835 (E_RNA) where: Base-Base interactions energy: -355.435 where: short stacking energy: -129.885 Base-Backbone interact. energy: -0.035 local terms energy: -135.960748 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -586.264158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.264158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.311047 (E_RNA) where: Base-Base interactions energy: -422.454 where: short stacking energy: -166.408 Base-Backbone interact. energy: -0.004 local terms energy: -163.852536 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -49.007 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: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -588.111317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.111317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.602239 (E_RNA) where: Base-Base interactions energy: -427.493 where: short stacking energy: -166.822 Base-Backbone interact. energy: -0.003 local terms energy: -161.106284 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -577.926014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.926014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.157918 (E_RNA) where: Base-Base interactions energy: -414.582 where: short stacking energy: -159.653 Base-Backbone interact. energy: -0.001 local terms energy: -163.575100 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -566.884633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.884633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.608121 (E_RNA) where: Base-Base interactions energy: -405.124 where: short stacking energy: -157.374 Base-Backbone interact. energy: -0.002 local terms energy: -162.481420 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -49.734 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: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -559.922920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.922920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.143484 (E_RNA) where: Base-Base interactions energy: -409.133 where: short stacking energy: -157.137 Base-Backbone interact. energy: -0.319 local terms energy: -153.513845 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.822 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -544.601068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.601068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.958683 (E_RNA) where: Base-Base interactions energy: -401.460 where: short stacking energy: -152.719 Base-Backbone interact. energy: -0.015 local terms energy: -143.642229 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -18.547 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: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -552.388759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.388759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.044099 (E_RNA) where: Base-Base interactions energy: -401.877 where: short stacking energy: -157.303 Base-Backbone interact. energy: -0.241 local terms energy: -150.926940 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -50.301 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: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -538.656200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.656200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.125940 (E_RNA) where: Base-Base interactions energy: -396.182 where: short stacking energy: -147.924 Base-Backbone interact. energy: -0.002 local terms energy: -142.942742 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -49.005 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: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -486.607204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.607204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.275512 (E_RNA) where: Base-Base interactions energy: -372.057 where: short stacking energy: -135.173 Base-Backbone interact. energy: -0.068 local terms energy: -115.150262 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -526.943958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.943958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.465903 (E_RNA) where: Base-Base interactions energy: -386.390 where: short stacking energy: -153.254 Base-Backbone interact. energy: -0.004 local terms energy: -141.072235 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -46.081 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: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -592.615146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.615146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.760895 (E_RNA) where: Base-Base interactions energy: -428.558 where: short stacking energy: -166.806 Base-Backbone interact. energy: -0.066 local terms energy: -164.137298 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -50.597 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: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -589.223208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.223208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.766414 (E_RNA) where: Base-Base interactions energy: -424.782 where: short stacking energy: -169.431 Base-Backbone interact. energy: -0.003 local terms energy: -164.981256 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -50.030 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: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -582.252354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.252354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.609441 (E_RNA) where: Base-Base interactions energy: -417.458 where: short stacking energy: -163.345 Base-Backbone interact. energy: -0.002 local terms energy: -165.150010 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -52.251 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: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -579.128177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.128177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.232310 (E_RNA) where: Base-Base interactions energy: -416.858 where: short stacking energy: -163.816 Base-Backbone interact. energy: -0.003 local terms energy: -163.192013 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -559.845345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.845345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.021138 (E_RNA) where: Base-Base interactions energy: -411.781 where: short stacking energy: -161.014 Base-Backbone interact. energy: -0.000 local terms energy: -148.240134 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -51.043 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: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -560.669425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.669425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.359849 (E_RNA) where: Base-Base interactions energy: -410.836 where: short stacking energy: -155.589 Base-Backbone interact. energy: -0.002 local terms energy: -150.522115 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -549.898200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.898200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.660330 (E_RNA) where: Base-Base interactions energy: -405.146 where: short stacking energy: -161.190 Base-Backbone interact. energy: -0.002 local terms energy: -145.524956 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -543.167024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.167024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.566574 (E_RNA) where: Base-Base interactions energy: -407.634 where: short stacking energy: -163.417 Base-Backbone interact. energy: -0.414 local terms energy: -135.517876 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -481.957907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.957907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.871732 (E_RNA) where: Base-Base interactions energy: -365.789 where: short stacking energy: -132.573 Base-Backbone interact. energy: -0.227 local terms energy: -118.855756 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -525.707337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.707337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.602834 (E_RNA) where: Base-Base interactions energy: -386.771 where: short stacking energy: -142.537 Base-Backbone interact. energy: -0.001 local terms energy: -139.830323 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -596.863552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.863552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.216697 (E_RNA) where: Base-Base interactions energy: -423.167 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.000 local terms energy: -174.049853 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -53.178 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: 378 Temperature: 0.950000 Total energy: -584.465342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.465342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.972744 (E_RNA) where: Base-Base interactions energy: -421.574 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.041 local terms energy: -163.357917 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -49.123 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: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -577.530918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.530918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.713207 (E_RNA) where: Base-Base interactions energy: -422.891 where: short stacking energy: -165.648 Base-Backbone interact. energy: -0.014 local terms energy: -154.808228 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -567.199906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.199906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.601835 (E_RNA) where: Base-Base interactions energy: -419.294 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.042 local terms energy: -150.775621 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.510 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -569.113416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.113416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.279445 (E_RNA) where: Base-Base interactions energy: -419.972 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.000 local terms energy: -150.046590 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -559.797628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.797628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.057545 (E_RNA) where: Base-Base interactions energy: -417.068 where: short stacking energy: -157.425 Base-Backbone interact. energy: -0.001 local terms energy: -142.988734 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -49.546 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: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -553.370062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.370062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.645000 (E_RNA) where: Base-Base interactions energy: -404.476 where: short stacking energy: -159.710 Base-Backbone interact. energy: -0.004 local terms energy: -149.165431 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -546.175908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.175908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.110432 (E_RNA) where: Base-Base interactions energy: -400.705 where: short stacking energy: -155.547 Base-Backbone interact. energy: 1.592 local terms energy: -150.143040 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -536.334510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.334510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.532675 (E_RNA) where: Base-Base interactions energy: -391.638 where: short stacking energy: -148.770 Base-Backbone interact. energy: -0.161 local terms energy: -144.798940 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -482.424632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.424632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.173069 (E_RNA) where: Base-Base interactions energy: -367.462 where: short stacking energy: -135.021 Base-Backbone interact. energy: 1.192 local terms energy: -116.902671 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -35.760 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -606.733938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.733938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.182766 (E_RNA) where: Base-Base interactions energy: -436.058 where: short stacking energy: -170.067 Base-Backbone interact. energy: -0.000 local terms energy: -171.124735 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -37.290 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -53.213 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -582.558196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.558196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.801974 (E_RNA) where: Base-Base interactions energy: -429.383 where: short stacking energy: -165.917 Base-Backbone interact. energy: -0.002 local terms energy: -153.416670 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -49.421 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: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -578.081972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.081972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.382672 (E_RNA) where: Base-Base interactions energy: -416.193 where: short stacking energy: -162.631 Base-Backbone interact. energy: -0.003 local terms energy: -162.186650 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -577.552394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.552394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.679521 (E_RNA) where: Base-Base interactions energy: -422.920 where: short stacking energy: -167.423 Base-Backbone interact. energy: -0.001 local terms energy: -156.443980 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.686 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -561.885546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.885546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.615459 (E_RNA) where: Base-Base interactions energy: -406.134 where: short stacking energy: -158.394 Base-Backbone interact. energy: -0.059 local terms energy: -157.156990 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -557.466775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.466775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.725553 (E_RNA) where: Base-Base interactions energy: -397.377 where: short stacking energy: -156.601 Base-Backbone interact. energy: -0.002 local terms energy: -160.347387 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -48.739 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: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -551.708205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.708205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.192158 (E_RNA) where: Base-Base interactions energy: -402.943 where: short stacking energy: -154.465 Base-Backbone interact. energy: -0.002 local terms energy: -149.247351 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -46.840 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: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -533.783350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.783350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.626386 (E_RNA) where: Base-Base interactions energy: -400.309 where: short stacking energy: -154.268 Base-Backbone interact. energy: -0.563 local terms energy: -133.753608 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -534.739575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.739575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.604291 (E_RNA) where: Base-Base interactions energy: -395.662 where: short stacking energy: -149.380 Base-Backbone interact. energy: -0.018 local terms energy: -140.087139 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -463.428459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.428459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.443407 (E_RNA) where: Base-Base interactions energy: -355.572 where: short stacking energy: -128.699 Base-Backbone interact. energy: 2.758 local terms energy: -115.629919 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -590.442441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.442441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.643093 (E_RNA) where: Base-Base interactions energy: -425.628 where: short stacking energy: -161.310 Base-Backbone interact. energy: -0.001 local terms energy: -165.014339 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -590.643525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.643525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.994422 (E_RNA) where: Base-Base interactions energy: -419.212 where: short stacking energy: -161.749 Base-Backbone interact. energy: -0.122 local terms energy: -171.660446 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -51.179 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: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -572.270177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.270177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.466838 (E_RNA) where: Base-Base interactions energy: -422.275 where: short stacking energy: -164.083 Base-Backbone interact. energy: -0.123 local terms energy: -150.068348 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -580.276403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.276403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.328398 (E_RNA) where: Base-Base interactions energy: -431.436 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.004 local terms energy: -148.888993 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -50.090 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: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -571.221366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.221366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.575709 (E_RNA) where: Base-Base interactions energy: -410.012 where: short stacking energy: -157.710 Base-Backbone interact. energy: -0.001 local terms energy: -161.562294 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -561.049502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.049502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.397092 (E_RNA) where: Base-Base interactions energy: -411.075 where: short stacking energy: -157.912 Base-Backbone interact. energy: -0.024 local terms energy: -150.298368 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -48.185 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: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -548.927704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.927704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.717420 (E_RNA) where: Base-Base interactions energy: -404.477 where: short stacking energy: -162.931 Base-Backbone interact. energy: -0.038 local terms energy: -145.202560 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -531.910151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.910151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.366014 (E_RNA) where: Base-Base interactions energy: -393.837 where: short stacking energy: -151.915 Base-Backbone interact. energy: -0.001 local terms energy: -138.527830 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -524.297450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.297450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.603069 (E_RNA) where: Base-Base interactions energy: -385.623 where: short stacking energy: -142.144 Base-Backbone interact. energy: -0.003 local terms energy: -138.977549 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -475.083868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.083868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.072245 (E_RNA) where: Base-Base interactions energy: -351.770 where: short stacking energy: -132.076 Base-Backbone interact. energy: -0.484 local terms energy: -123.817545 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -37.182 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: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -596.398039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.398039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.560440 (E_RNA) where: Base-Base interactions energy: -427.629 where: short stacking energy: -168.954 Base-Backbone interact. energy: -0.000 local terms energy: -168.931275 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -585.483262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.483262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.791502 (E_RNA) where: Base-Base interactions energy: -425.674 where: short stacking energy: -164.673 Base-Backbone interact. energy: -0.004 local terms energy: -160.113920 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -50.760 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: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -577.787334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.787334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.571454 (E_RNA) where: Base-Base interactions energy: -411.810 where: short stacking energy: -160.911 Base-Backbone interact. energy: -0.004 local terms energy: -166.757292 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -53.524 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: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -569.132928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.132928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.363830 (E_RNA) where: Base-Base interactions energy: -414.237 where: short stacking energy: -160.091 Base-Backbone interact. energy: -0.005 local terms energy: -155.122588 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -569.538952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.538952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.632066 (E_RNA) where: Base-Base interactions energy: -410.862 where: short stacking energy: -162.392 Base-Backbone interact. energy: -0.001 local terms energy: -158.768406 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -564.522359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.522359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.088310 (E_RNA) where: Base-Base interactions energy: -409.781 where: short stacking energy: -156.795 Base-Backbone interact. energy: -0.002 local terms energy: -155.305279 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -551.611033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.611033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.726839 (E_RNA) where: Base-Base interactions energy: -400.897 where: short stacking energy: -151.301 Base-Backbone interact. energy: -0.000 local terms energy: -150.829128 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -49.292 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: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -529.313983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.313983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.164723 (E_RNA) where: Base-Base interactions energy: -394.597 where: short stacking energy: -152.782 Base-Backbone interact. energy: -0.162 local terms energy: -135.405103 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -47.922 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: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -534.947492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.947492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.310588 (E_RNA) where: Base-Base interactions energy: -396.590 where: short stacking energy: -149.827 Base-Backbone interact. energy: -0.581 local terms energy: -138.139536 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -45.432 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: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -478.948255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.948255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.161059 (E_RNA) where: Base-Base interactions energy: -363.553 where: short stacking energy: -139.348 Base-Backbone interact. energy: -1.344 local terms energy: -118.540174 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -594.810837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.810837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.949051 (E_RNA) where: Base-Base interactions energy: -425.135 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.001 local terms energy: -169.812894 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -50.766 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: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -578.333469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.333469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.532100 (E_RNA) where: Base-Base interactions energy: -421.464 where: short stacking energy: -162.322 Base-Backbone interact. energy: -0.009 local terms energy: -157.059016 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -49.975 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: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -577.280849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.280849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.522351 (E_RNA) where: Base-Base interactions energy: -422.395 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.042 local terms energy: -155.085705 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -51.349 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: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -568.159019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.159019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.453766 (E_RNA) where: Base-Base interactions energy: -414.188 where: short stacking energy: -163.611 Base-Backbone interact. energy: -0.001 local terms energy: -154.301942 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -562.729685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.729685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.196075 (E_RNA) where: Base-Base interactions energy: -406.129 where: short stacking energy: -155.788 Base-Backbone interact. energy: -0.590 local terms energy: -156.476735 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -45.917 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: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -562.113967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.113967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.421830 (E_RNA) where: Base-Base interactions energy: -406.603 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.006 local terms energy: -155.813436 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -533.750602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.750602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.078175 (E_RNA) where: Base-Base interactions energy: -393.251 where: short stacking energy: -152.292 Base-Backbone interact. energy: -0.013 local terms energy: -140.813746 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -44.886 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: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -535.491515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.491515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.904550 (E_RNA) where: Base-Base interactions energy: -409.390 where: short stacking energy: -151.154 Base-Backbone interact. energy: 0.600 local terms energy: -127.456902 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -537.590058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.590058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.895341 (E_RNA) where: Base-Base interactions energy: -394.006 where: short stacking energy: -150.304 Base-Backbone interact. energy: -0.222 local terms energy: -143.666674 where: bonds (distance) C4'-P energy: -12.304 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -483.417499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.417499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.193329 (E_RNA) where: Base-Base interactions energy: -365.844 where: short stacking energy: -130.841 Base-Backbone interact. energy: -1.083 local terms energy: -120.903179 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -587.620119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.620119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.214606 (E_RNA) where: Base-Base interactions energy: -423.269 where: short stacking energy: -165.047 Base-Backbone interact. energy: -0.002 local terms energy: -164.943291 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -49.617 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: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -589.323985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.323985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.677166 (E_RNA) where: Base-Base interactions energy: -421.033 where: short stacking energy: -166.931 Base-Backbone interact. energy: -0.002 local terms energy: -168.641619 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -575.478462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.478462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.834631 (E_RNA) where: Base-Base interactions energy: -424.090 where: short stacking energy: -169.777 Base-Backbone interact. energy: -0.000 local terms energy: -151.744796 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -47.564 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: 383 Temperature: 1.050000 Total energy: -570.361604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.361604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.133206 (E_RNA) where: Base-Base interactions energy: -402.392 where: short stacking energy: -157.557 Base-Backbone interact. energy: -0.607 local terms energy: -168.134233 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -50.789 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: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -561.830465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.830465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.160802 (E_RNA) where: Base-Base interactions energy: -416.697 where: short stacking energy: -160.684 Base-Backbone interact. energy: -0.024 local terms energy: -145.439207 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -49.399 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: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -554.911566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.911566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.283450 (E_RNA) where: Base-Base interactions energy: -407.063 where: short stacking energy: -158.987 Base-Backbone interact. energy: -0.757 local terms energy: -147.463446 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -45.751 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -559.293255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.293255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.560492 (E_RNA) where: Base-Base interactions energy: -404.446 where: short stacking energy: -160.390 Base-Backbone interact. energy: -0.314 local terms energy: -154.800386 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -553.457981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.457981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.772110 (E_RNA) where: Base-Base interactions energy: -405.249 where: short stacking energy: -157.696 Base-Backbone interact. energy: -0.002 local terms energy: -148.521751 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -536.006774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.006774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.694532 (E_RNA) where: Base-Base interactions energy: -410.308 where: short stacking energy: -153.304 Base-Backbone interact. energy: -0.002 local terms energy: -127.885636 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -480.182419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.182419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.320695 (E_RNA) where: Base-Base interactions energy: -359.173 where: short stacking energy: -132.645 Base-Backbone interact. energy: 3.028 local terms energy: -126.175377 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -599.441482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.441482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.698392 (E_RNA) where: Base-Base interactions energy: -428.191 where: short stacking energy: -162.035 Base-Backbone interact. energy: -0.001 local terms energy: -171.506234 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -578.039398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.039398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.438381 (E_RNA) where: Base-Base interactions energy: -420.266 where: short stacking energy: -162.284 Base-Backbone interact. energy: 0.094 local terms energy: -158.265745 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -578.187481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.187481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.145211 (E_RNA) where: Base-Base interactions energy: -413.334 where: short stacking energy: -161.179 Base-Backbone interact. energy: -0.006 local terms energy: -165.805137 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -48.542 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: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -567.435520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.435520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.997120 (E_RNA) where: Base-Base interactions energy: -408.682 where: short stacking energy: -158.632 Base-Backbone interact. energy: -0.004 local terms energy: -159.311194 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -561.375217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.375217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.766318 (E_RNA) where: Base-Base interactions energy: -411.142 where: short stacking energy: -155.608 Base-Backbone interact. energy: -0.014 local terms energy: -151.235240 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -555.553087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.553087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.896591 (E_RNA) where: Base-Base interactions energy: -404.541 where: short stacking energy: -154.759 Base-Backbone interact. energy: -0.001 local terms energy: -151.354810 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -48.003 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: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -548.457411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.457411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.790003 (E_RNA) where: Base-Base interactions energy: -397.853 where: short stacking energy: -155.150 Base-Backbone interact. energy: -0.038 local terms energy: -150.899200 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -49.692 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: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -552.354238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.354238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.036005 (E_RNA) where: Base-Base interactions energy: -397.214 where: short stacking energy: -150.454 Base-Backbone interact. energy: -0.001 local terms energy: -155.821493 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -539.105156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.105156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.449613 (E_RNA) where: Base-Base interactions energy: -397.553 where: short stacking energy: -154.376 Base-Backbone interact. energy: -0.015 local terms energy: -141.881831 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -51.326 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: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -465.101009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.101009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.767463 (E_RNA) where: Base-Base interactions energy: -357.235 where: short stacking energy: -129.578 Base-Backbone interact. energy: 0.832 local terms energy: -110.619346 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -594.426366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.426366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.773497 (E_RNA) where: Base-Base interactions energy: -426.292 where: short stacking energy: -165.777 Base-Backbone interact. energy: -0.240 local terms energy: -168.842258 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -588.616639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.616639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.976064 (E_RNA) where: Base-Base interactions energy: -425.663 where: short stacking energy: -165.043 Base-Backbone interact. energy: 0.620 local terms energy: -163.932945 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -577.410243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.410243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.089780 (E_RNA) where: Base-Base interactions energy: -421.814 where: short stacking energy: -169.934 Base-Backbone interact. energy: -0.015 local terms energy: -156.260821 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -49.248 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: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -567.300358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.300358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.817517 (E_RNA) where: Base-Base interactions energy: -419.455 where: short stacking energy: -160.386 Base-Backbone interact. energy: 1.062 local terms energy: -149.424402 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -565.575903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.575903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.933706 (E_RNA) where: Base-Base interactions energy: -417.531 where: short stacking energy: -158.864 Base-Backbone interact. energy: -0.002 local terms energy: -148.401050 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -547.763250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.763250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.193905 (E_RNA) where: Base-Base interactions energy: -405.708 where: short stacking energy: -149.959 Base-Backbone interact. energy: -0.005 local terms energy: -142.480630 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -553.794162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.794162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.018094 (E_RNA) where: Base-Base interactions energy: -404.691 where: short stacking energy: -153.085 Base-Backbone interact. energy: -0.003 local terms energy: -149.324133 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -47.056 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: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -545.009691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.009691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.547709 (E_RNA) where: Base-Base interactions energy: -399.821 where: short stacking energy: -157.116 Base-Backbone interact. energy: -0.055 local terms energy: -145.671162 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -528.385969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.385969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.638585 (E_RNA) where: Base-Base interactions energy: -384.151 where: short stacking energy: -150.678 Base-Backbone interact. energy: -0.013 local terms energy: -145.475305 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -451.659909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.659909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.325448 (E_RNA) where: Base-Base interactions energy: -333.395 where: short stacking energy: -122.299 Base-Backbone interact. energy: 2.730 local terms energy: -123.979749 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -34.464 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.319 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -586.346399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.346399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.838734 (E_RNA) where: Base-Base interactions energy: -417.438 where: short stacking energy: -161.102 Base-Backbone interact. energy: -0.001 local terms energy: -170.731834 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -52.741 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -583.035280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.035280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.572123 (E_RNA) where: Base-Base interactions energy: -416.791 where: short stacking energy: -163.984 Base-Backbone interact. energy: -0.001 local terms energy: -166.780485 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -590.727818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.727818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.935645 (E_RNA) where: Base-Base interactions energy: -418.752 where: short stacking energy: -163.164 Base-Backbone interact. energy: -0.000 local terms energy: -172.183341 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -576.493615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.493615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.001462 (E_RNA) where: Base-Base interactions energy: -416.301 where: short stacking energy: -157.781 Base-Backbone interact. energy: -0.215 local terms energy: -160.485868 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -565.799769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.799769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.142810 (E_RNA) where: Base-Base interactions energy: -417.864 where: short stacking energy: -161.105 Base-Backbone interact. energy: -0.015 local terms energy: -148.263639 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -554.492113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.492113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.602021 (E_RNA) where: Base-Base interactions energy: -400.527 where: short stacking energy: -154.137 Base-Backbone interact. energy: -0.239 local terms energy: -153.835790 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -49.003 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: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -550.924555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.924555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.408391 (E_RNA) where: Base-Base interactions energy: -394.874 where: short stacking energy: -149.573 Base-Backbone interact. energy: -0.002 local terms energy: -156.532129 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -46.966 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: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -538.324120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.324120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.564071 (E_RNA) where: Base-Base interactions energy: -403.617 where: short stacking energy: -153.354 Base-Backbone interact. energy: -0.147 local terms energy: -134.799455 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -494.695283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.695283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.569683 (E_RNA) where: Base-Base interactions energy: -365.306 where: short stacking energy: -129.124 Base-Backbone interact. energy: -0.902 local terms energy: -129.361773 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -537.670139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.670139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.013723 (E_RNA) where: Base-Base interactions energy: -394.838 where: short stacking energy: -151.065 Base-Backbone interact. energy: -0.001 local terms energy: -143.175269 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -587.336209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.336209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.810683 (E_RNA) where: Base-Base interactions energy: -427.653 where: short stacking energy: -169.028 Base-Backbone interact. energy: -0.001 local terms energy: -162.798528 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.642 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -590.747560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.747560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.934563 (E_RNA) where: Base-Base interactions energy: -424.611 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.000 local terms energy: -166.322908 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -579.107855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.107855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.345824 (E_RNA) where: Base-Base interactions energy: -419.266 where: short stacking energy: -166.531 Base-Backbone interact. energy: -0.413 local terms energy: -159.666992 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -569.997875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.997875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.034831 (E_RNA) where: Base-Base interactions energy: -413.821 where: short stacking energy: -158.394 Base-Backbone interact. energy: -0.002 local terms energy: -156.212304 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -566.020602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.020602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.480427 (E_RNA) where: Base-Base interactions energy: -418.354 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.019 local terms energy: -148.113029 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -564.510765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.510765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.753987 (E_RNA) where: Base-Base interactions energy: -410.967 where: short stacking energy: -156.870 Base-Backbone interact. energy: -0.001 local terms energy: -153.786442 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -546.969500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.969500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.147887 (E_RNA) where: Base-Base interactions energy: -409.742 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.001 local terms energy: -138.728896 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -12.599 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -537.216522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.216522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.515458 (E_RNA) where: Base-Base interactions energy: -396.420 where: short stacking energy: -144.289 Base-Backbone interact. energy: -0.243 local terms energy: -140.852832 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -46.233 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: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -494.135308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.135308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.952162 (E_RNA) where: Base-Base interactions energy: -367.432 where: short stacking energy: -126.446 Base-Backbone interact. energy: -0.517 local terms energy: -129.821380 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.819 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -537.305726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.305726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.137722 (E_RNA) where: Base-Base interactions energy: -385.872 where: short stacking energy: -152.050 Base-Backbone interact. energy: -0.180 local terms energy: -152.248496 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -585.544309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.544309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.082748 (E_RNA) where: Base-Base interactions energy: -424.737 where: short stacking energy: -164.453 Base-Backbone interact. energy: -0.454 local terms energy: -160.891330 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -597.816087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.816087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.079989 (E_RNA) where: Base-Base interactions energy: -430.241 where: short stacking energy: -167.304 Base-Backbone interact. energy: -0.001 local terms energy: -167.838046 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -593.729497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.729497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.180429 (E_RNA) where: Base-Base interactions energy: -429.327 where: short stacking energy: -164.011 Base-Backbone interact. energy: -0.001 local terms energy: -164.852908 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -568.189877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.189877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.675655 (E_RNA) where: Base-Base interactions energy: -411.678 where: short stacking energy: -161.721 Base-Backbone interact. energy: -0.247 local terms energy: -156.750900 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -50.173 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: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -570.445277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.445277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.912043 (E_RNA) where: Base-Base interactions energy: -421.594 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.002 local terms energy: -149.558606 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -562.056837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.056837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.430419 (E_RNA) where: Base-Base interactions energy: -406.507 where: short stacking energy: -157.494 Base-Backbone interact. energy: -0.122 local terms energy: -157.737004 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.936 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -550.497355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.497355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.797896 (E_RNA) where: Base-Base interactions energy: -413.630 where: short stacking energy: -155.883 Base-Backbone interact. energy: -0.004 local terms energy: -138.019202 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -545.859338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.859338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.943685 (E_RNA) where: Base-Base interactions energy: -400.045 where: short stacking energy: -148.425 Base-Backbone interact. energy: -0.006 local terms energy: -145.892443 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -537.492653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.492653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.806491 (E_RNA) where: Base-Base interactions energy: -410.481 where: short stacking energy: -156.892 Base-Backbone interact. energy: -0.005 local terms energy: -127.320304 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -49.474 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: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -467.855424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.855424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.299158 (E_RNA) where: Base-Base interactions energy: -355.031 where: short stacking energy: -123.171 Base-Backbone interact. energy: -1.065 local terms energy: -115.974685 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -583.233137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.233137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.335416 (E_RNA) where: Base-Base interactions energy: -422.843 where: short stacking energy: -166.593 Base-Backbone interact. energy: -0.019 local terms energy: -160.473585 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -589.010235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.010235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.381667 (E_RNA) where: Base-Base interactions energy: -426.682 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.001 local terms energy: -162.699159 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -583.554960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.554960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.834405 (E_RNA) where: Base-Base interactions energy: -426.937 where: short stacking energy: -166.430 Base-Backbone interact. energy: -0.003 local terms energy: -156.894920 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -568.429544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.429544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.325309 (E_RNA) where: Base-Base interactions energy: -412.673 where: short stacking energy: -158.565 Base-Backbone interact. energy: -0.008 local terms energy: -157.198364 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.896 (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: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -562.479203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.479203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.833462 (E_RNA) where: Base-Base interactions energy: -406.362 where: short stacking energy: -159.345 Base-Backbone interact. energy: 0.318 local terms energy: -156.789171 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -555.412173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.412173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.804138 (E_RNA) where: Base-Base interactions energy: -407.631 where: short stacking energy: -157.737 Base-Backbone interact. energy: -0.000 local terms energy: -148.172525 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -48.714 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: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -549.415855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.415855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.584450 (E_RNA) where: Base-Base interactions energy: -416.679 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.007 local terms energy: -135.147203 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.249 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -540.110146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.110146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.755090 (E_RNA) where: Base-Base interactions energy: -404.744 where: short stacking energy: -150.891 Base-Backbone interact. energy: -0.039 local terms energy: -135.972136 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -522.903744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.903744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.476584 (E_RNA) where: Base-Base interactions energy: -384.290 where: short stacking energy: -151.886 Base-Backbone interact. energy: -0.006 local terms energy: -139.179822 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -44.654 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -456.458236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.458236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.843002 (E_RNA) where: Base-Base interactions energy: -359.002 where: short stacking energy: -125.170 Base-Backbone interact. energy: 1.006 local terms energy: -101.380882 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -12.824 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -589.472110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.472110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.152863 (E_RNA) where: Base-Base interactions energy: -428.099 where: short stacking energy: -169.913 Base-Backbone interact. energy: -0.001 local terms energy: -162.053005 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -581.875959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.875959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.076081 (E_RNA) where: Base-Base interactions energy: -419.382 where: short stacking energy: -164.090 Base-Backbone interact. energy: -0.005 local terms energy: -162.689505 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -585.255785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.255785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.496226 (E_RNA) where: Base-Base interactions energy: -415.752 where: short stacking energy: -163.044 Base-Backbone interact. energy: -0.004 local terms energy: -170.900834 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -52.862 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -566.072284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.072284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.514522 (E_RNA) where: Base-Base interactions energy: -415.243 where: short stacking energy: -164.176 Base-Backbone interact. energy: -0.002 local terms energy: -151.545015 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -570.645705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.645705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.235617 (E_RNA) where: Base-Base interactions energy: -416.961 where: short stacking energy: -162.758 Base-Backbone interact. energy: -0.001 local terms energy: -154.273580 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -49.193 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: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -559.970829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.970829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.461493 (E_RNA) where: Base-Base interactions energy: -410.118 where: short stacking energy: -161.290 Base-Backbone interact. energy: -0.010 local terms energy: -150.334270 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -50.119 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: 390 Temperature: 1.200000 Total energy: -557.343264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.343264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.379550 (E_RNA) where: Base-Base interactions energy: -410.716 where: short stacking energy: -155.539 Base-Backbone interact. energy: -0.001 local terms energy: -146.662363 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -530.489869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.489869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.617675 (E_RNA) where: Base-Base interactions energy: -389.815 where: short stacking energy: -153.770 Base-Backbone interact. energy: -0.722 local terms energy: -141.667929 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -534.976935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.976935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.043664 (E_RNA) where: Base-Base interactions energy: -397.786 where: short stacking energy: -153.727 Base-Backbone interact. energy: -0.489 local terms energy: -136.769479 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -46.753 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: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -461.355577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.355577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.458428 (E_RNA) where: Base-Base interactions energy: -339.693 where: short stacking energy: -116.216 Base-Backbone interact. energy: -0.171 local terms energy: -122.594578 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -592.521971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.521971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.713803 (E_RNA) where: Base-Base interactions energy: -432.349 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.043 local terms energy: -160.321800 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -49.471 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: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -582.182431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.182431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.776870 (E_RNA) where: Base-Base interactions energy: -426.677 where: short stacking energy: -168.327 Base-Backbone interact. energy: -0.003 local terms energy: -156.235429 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -580.814423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.814423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.585673 (E_RNA) where: Base-Base interactions energy: -417.703 where: short stacking energy: -159.408 Base-Backbone interact. energy: -0.124 local terms energy: -163.759036 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -574.702096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.702096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.820968 (E_RNA) where: Base-Base interactions energy: -417.019 where: short stacking energy: -160.228 Base-Backbone interact. energy: -0.003 local terms energy: -159.228062 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -569.311319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.311319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.790121 (E_RNA) where: Base-Base interactions energy: -410.260 where: short stacking energy: -158.721 Base-Backbone interact. energy: -0.001 local terms energy: -159.529332 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -48.909 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: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -552.907300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.907300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.280910 (E_RNA) where: Base-Base interactions energy: -399.033 where: short stacking energy: -148.493 Base-Backbone interact. energy: -0.001 local terms energy: -154.246844 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -48.013 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: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -552.674177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.674177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.816821 (E_RNA) where: Base-Base interactions energy: -403.204 where: short stacking energy: -158.541 Base-Backbone interact. energy: -0.061 local terms energy: -149.551711 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -51.173 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: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -555.734507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.734507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.943382 (E_RNA) where: Base-Base interactions energy: -414.865 where: short stacking energy: -160.837 Base-Backbone interact. energy: -0.041 local terms energy: -143.425519 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.389 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -527.363695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.363695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.811070 (E_RNA) where: Base-Base interactions energy: -390.033 where: short stacking energy: -150.672 Base-Backbone interact. energy: -0.413 local terms energy: -139.309530 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.944 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -461.058879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.058879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.705197 (E_RNA) where: Base-Base interactions energy: -346.970 where: short stacking energy: -134.360 Base-Backbone interact. energy: 0.159 local terms energy: -117.894350 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -590.051130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.051130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.118517 (E_RNA) where: Base-Base interactions energy: -423.882 where: short stacking energy: -165.467 Base-Backbone interact. energy: -0.005 local terms energy: -166.231399 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -579.602124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.602124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.913396 (E_RNA) where: Base-Base interactions energy: -420.562 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.001 local terms energy: -161.060601 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.710 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -586.096861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.096861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.417083 (E_RNA) where: Base-Base interactions energy: -422.100 where: short stacking energy: -159.835 Base-Backbone interact. energy: -0.634 local terms energy: -163.682609 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -50.123 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: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -572.501916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.501916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.562791 (E_RNA) where: Base-Base interactions energy: -415.835 where: short stacking energy: -162.377 Base-Backbone interact. energy: -0.043 local terms energy: -157.014067 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -555.651116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.651116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.978619 (E_RNA) where: Base-Base interactions energy: -402.936 where: short stacking energy: -152.179 Base-Backbone interact. energy: -0.045 local terms energy: -152.997712 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -559.038790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.038790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.323276 (E_RNA) where: Base-Base interactions energy: -406.150 where: short stacking energy: -161.295 Base-Backbone interact. energy: -0.002 local terms energy: -153.170669 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -50.961 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: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -556.549067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.549067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.925523 (E_RNA) where: Base-Base interactions energy: -405.542 where: short stacking energy: -158.658 Base-Backbone interact. energy: -0.003 local terms energy: -151.421926 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -533.467721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.467721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.822365 (E_RNA) where: Base-Base interactions energy: -398.633 where: short stacking energy: -148.512 Base-Backbone interact. energy: -0.018 local terms energy: -135.170819 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -46.889 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: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -539.411924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.411924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.960121 (E_RNA) where: Base-Base interactions energy: -393.041 where: short stacking energy: -151.345 Base-Backbone interact. energy: -0.001 local terms energy: -146.996419 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -478.233676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.233676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.915133 (E_RNA) where: Base-Base interactions energy: -368.778 where: short stacking energy: -136.845 Base-Backbone interact. energy: 1.061 local terms energy: -112.763485 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -582.916912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.916912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.251977 (E_RNA) where: Base-Base interactions energy: -416.901 where: short stacking energy: -165.696 Base-Backbone interact. energy: -0.213 local terms energy: -166.137370 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -50.557 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: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -579.722637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.722637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.891874 (E_RNA) where: Base-Base interactions energy: -421.403 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.000 local terms energy: -158.868296 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -582.851709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.851709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.980720 (E_RNA) where: Base-Base interactions energy: -421.864 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.000 local terms energy: -161.267219 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -580.889184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.889184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.551349 (E_RNA) where: Base-Base interactions energy: -423.116 where: short stacking energy: -157.958 Base-Backbone interact. energy: -0.122 local terms energy: -158.313196 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -555.829439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.829439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.049092 (E_RNA) where: Base-Base interactions energy: -406.493 where: short stacking energy: -151.775 Base-Backbone interact. energy: 0.373 local terms energy: -150.080107 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -567.786049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.786049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.180492 (E_RNA) where: Base-Base interactions energy: -416.547 where: short stacking energy: -160.016 Base-Backbone interact. energy: -0.001 local terms energy: -151.632492 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -561.432029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.432029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.769636 (E_RNA) where: Base-Base interactions energy: -411.483 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.003 local terms energy: -150.283143 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -50.063 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: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -535.746811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.746811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.950482 (E_RNA) where: Base-Base interactions energy: -395.699 where: short stacking energy: -148.952 Base-Backbone interact. energy: -0.004 local terms energy: -140.246826 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -47.545 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: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -520.637421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.637421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.234769 (E_RNA) where: Base-Base interactions energy: -380.839 where: short stacking energy: -153.533 Base-Backbone interact. energy: -0.046 local terms energy: -140.349557 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -48.339 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: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -485.140305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.140305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.469380 (E_RNA) where: Base-Base interactions energy: -358.139 where: short stacking energy: -129.573 Base-Backbone interact. energy: 3.177 local terms energy: -130.506667 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -42.291 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: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -586.811073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.811073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.950475 (E_RNA) where: Base-Base interactions energy: -421.025 where: short stacking energy: -163.694 Base-Backbone interact. energy: -0.000 local terms energy: -166.556274 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -577.774413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.774413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.368055 (E_RNA) where: Base-Base interactions energy: -424.168 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.418 local terms energy: -153.782875 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -577.790053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.790053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.083568 (E_RNA) where: Base-Base interactions energy: -421.491 where: short stacking energy: -164.717 Base-Backbone interact. energy: -0.002 local terms energy: -156.590283 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -579.043164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.043164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.350219 (E_RNA) where: Base-Base interactions energy: -419.531 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.000 local terms energy: -159.819307 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -568.742677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.742677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.089495 (E_RNA) where: Base-Base interactions energy: -407.527 where: short stacking energy: -157.658 Base-Backbone interact. energy: -0.004 local terms energy: -161.558681 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -551.599173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.599173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.825360 (E_RNA) where: Base-Base interactions energy: -402.209 where: short stacking energy: -154.222 Base-Backbone interact. energy: -0.003 local terms energy: -149.613680 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -554.011448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.011448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.678403 (E_RNA) where: Base-Base interactions energy: -412.514 where: short stacking energy: -161.867 Base-Backbone interact. energy: -0.001 local terms energy: -142.162893 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -530.573679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.573679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.541899 (E_RNA) where: Base-Base interactions energy: -390.934 where: short stacking energy: -148.337 Base-Backbone interact. energy: -0.005 local terms energy: -140.905662 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -44.762 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -529.696511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.696511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.174620 (E_RNA) where: Base-Base interactions energy: -385.420 where: short stacking energy: -148.294 Base-Backbone interact. energy: -0.003 local terms energy: -144.752144 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -45.570 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: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -474.756496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.756496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.351905 (E_RNA) where: Base-Base interactions energy: -344.113 where: short stacking energy: -138.635 Base-Backbone interact. energy: -0.145 local terms energy: -134.094269 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -39.775 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: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -591.769731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.769731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.901036 (E_RNA) where: Base-Base interactions energy: -424.819 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.006 local terms energy: -167.077840 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -583.668672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.668672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.981707 (E_RNA) where: Base-Base interactions energy: -421.334 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.001 local terms energy: -162.646486 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -577.047348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.047348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.189905 (E_RNA) where: Base-Base interactions energy: -424.472 where: short stacking energy: -161.408 Base-Backbone interact. energy: -0.002 local terms energy: -152.716692 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -583.879721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.879721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.239015 (E_RNA) where: Base-Base interactions energy: -428.337 where: short stacking energy: -165.503 Base-Backbone interact. energy: -0.002 local terms energy: -156.087541 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -567.049871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.049871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.327763 (E_RNA) where: Base-Base interactions energy: -420.445 where: short stacking energy: -159.365 Base-Backbone interact. energy: -0.045 local terms energy: -146.837138 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -47.705 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: 395 Temperature: 1.150000 Total energy: -562.943353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.943353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.331981 (E_RNA) where: Base-Base interactions energy: -409.432 where: short stacking energy: -158.098 Base-Backbone interact. energy: -0.002 local terms energy: -153.898866 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -553.193709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.193709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.480110 (E_RNA) where: Base-Base interactions energy: -406.047 where: short stacking energy: -154.735 Base-Backbone interact. energy: -0.002 local terms energy: -147.430669 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -48.167 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: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -534.464565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.464565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.446915 (E_RNA) where: Base-Base interactions energy: -391.240 where: short stacking energy: -151.820 Base-Backbone interact. energy: -0.002 local terms energy: -144.204775 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -45.721 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: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -516.462082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.462082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.198541 (E_RNA) where: Base-Base interactions energy: -393.989 where: short stacking energy: -152.552 Base-Backbone interact. energy: -0.006 local terms energy: -125.581881 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.378 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -467.739644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.739644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.575727 (E_RNA) where: Base-Base interactions energy: -353.173 where: short stacking energy: -135.804 Base-Backbone interact. energy: -0.270 local terms energy: -117.133082 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -589.109412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.109412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.218651 (E_RNA) where: Base-Base interactions energy: -425.901 where: short stacking energy: -167.146 Base-Backbone interact. energy: -0.001 local terms energy: -163.509669 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.109 (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: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -584.941977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.941977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.307494 (E_RNA) where: Base-Base interactions energy: -428.476 where: short stacking energy: -165.535 Base-Backbone interact. energy: -0.006 local terms energy: -156.825675 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -52.650 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -581.153277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.153277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.388086 (E_RNA) where: Base-Base interactions energy: -426.899 where: short stacking energy: -166.633 Base-Backbone interact. energy: -0.001 local terms energy: -154.770711 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -570.721481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.721481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.921672 (E_RNA) where: Base-Base interactions energy: -415.661 where: short stacking energy: -161.087 Base-Backbone interact. energy: -0.598 local terms energy: -154.818762 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -568.633936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.633936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.828871 (E_RNA) where: Base-Base interactions energy: -418.237 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.163 local terms energy: -150.429160 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -553.766258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.766258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.884419 (E_RNA) where: Base-Base interactions energy: -409.099 where: short stacking energy: -154.254 Base-Backbone interact. energy: -0.000 local terms energy: -144.785415 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -45.233 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -550.509989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.509989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.113172 (E_RNA) where: Base-Base interactions energy: -396.777 where: short stacking energy: -156.721 Base-Backbone interact. energy: -0.004 local terms energy: -154.331279 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -552.525875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.525875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.998026 (E_RNA) where: Base-Base interactions energy: -407.844 where: short stacking energy: -156.318 Base-Backbone interact. energy: -0.001 local terms energy: -145.153147 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -48.230 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: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -524.740182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.740182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.145546 (E_RNA) where: Base-Base interactions energy: -391.901 where: short stacking energy: -147.396 Base-Backbone interact. energy: -0.003 local terms energy: -133.919832 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -475.181552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.181552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.526406 (E_RNA) where: Base-Base interactions energy: -361.612 where: short stacking energy: -135.083 Base-Backbone interact. energy: -0.658 local terms energy: -120.256409 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 7.345 (S_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: -595.257674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.257674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.439101 (E_RNA) where: Base-Base interactions energy: -431.090 where: short stacking energy: -167.702 Base-Backbone interact. energy: -0.007 local terms energy: -164.341793 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -51.567 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: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -582.662058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.662058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.915669 (E_RNA) where: Base-Base interactions energy: -427.483 where: short stacking energy: -167.039 Base-Backbone interact. energy: -0.004 local terms energy: -155.428441 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -50.367 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: 397 Temperature: 1.000000 Total energy: -582.720790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.720790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.824108 (E_RNA) where: Base-Base interactions energy: -425.472 where: short stacking energy: -168.136 Base-Backbone interact. energy: -0.008 local terms energy: -159.083625 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -52.777 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.740 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -573.308182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.308182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.132284 (E_RNA) where: Base-Base interactions energy: -409.674 where: short stacking energy: -159.635 Base-Backbone interact. energy: -0.001 local terms energy: -164.457053 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -571.304835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.304835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.726572 (E_RNA) where: Base-Base interactions energy: -404.923 where: short stacking energy: -155.508 Base-Backbone interact. energy: -0.005 local terms energy: -168.822383 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -552.787236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.787236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.986994 (E_RNA) where: Base-Base interactions energy: -412.001 where: short stacking energy: -159.128 Base-Backbone interact. energy: -0.168 local terms energy: -140.817602 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -47.828 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: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -541.790452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.790452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.378742 (E_RNA) where: Base-Base interactions energy: -396.467 where: short stacking energy: -152.568 Base-Backbone interact. energy: -0.004 local terms energy: -145.907676 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -537.387969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.387969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.585235 (E_RNA) where: Base-Base interactions energy: -395.215 where: short stacking energy: -152.411 Base-Backbone interact. energy: -0.592 local terms energy: -142.500737 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -536.552106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.552106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.930398 (E_RNA) where: Base-Base interactions energy: -397.186 where: short stacking energy: -150.327 Base-Backbone interact. energy: -0.080 local terms energy: -139.664459 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -473.128991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.128991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.392790 (E_RNA) where: Base-Base interactions energy: -357.957 where: short stacking energy: -128.635 Base-Backbone interact. energy: -0.153 local terms energy: -116.282671 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -590.745843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.745843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.952628 (E_RNA) where: Base-Base interactions energy: -425.830 where: short stacking energy: -169.819 Base-Backbone interact. energy: -0.001 local terms energy: -165.121359 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -586.525625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.525625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.047541 (E_RNA) where: Base-Base interactions energy: -418.326 where: short stacking energy: -161.571 Base-Backbone interact. energy: -0.000 local terms energy: -168.721136 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -50.962 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: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -587.963819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.963819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.253323 (E_RNA) where: Base-Base interactions energy: -420.540 where: short stacking energy: -163.553 Base-Backbone interact. energy: -0.000 local terms energy: -167.713136 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -49.932 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: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -580.800343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.800343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.452657 (E_RNA) where: Base-Base interactions energy: -422.035 where: short stacking energy: -164.446 Base-Backbone interact. energy: -0.296 local terms energy: -159.646986 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -561.308790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.308790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.761375 (E_RNA) where: Base-Base interactions energy: -408.077 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.780 local terms energy: -152.905120 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -49.741 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: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -540.082330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.082330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.258881 (E_RNA) where: Base-Base interactions energy: -396.290 where: short stacking energy: -149.083 Base-Backbone interact. energy: -0.011 local terms energy: -144.013952 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -539.075454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.075454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.618304 (E_RNA) where: Base-Base interactions energy: -400.705 where: short stacking energy: -157.415 Base-Backbone interact. energy: -0.001 local terms energy: -139.077664 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -519.905637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.905637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.123020 (E_RNA) where: Base-Base interactions energy: -393.109 where: short stacking energy: -152.499 Base-Backbone interact. energy: -0.030 local terms energy: -128.649715 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -44.268 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -542.761621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.761621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.194784 (E_RNA) where: Base-Base interactions energy: -397.458 where: short stacking energy: -151.699 Base-Backbone interact. energy: -0.217 local terms energy: -145.519416 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -472.228806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.228806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.893355 (E_RNA) where: Base-Base interactions energy: -347.630 where: short stacking energy: -133.581 Base-Backbone interact. energy: -0.094 local terms energy: -130.169179 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -593.430708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.430708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.259011 (E_RNA) where: Base-Base interactions energy: -425.185 where: short stacking energy: -165.745 Base-Backbone interact. energy: -0.000 local terms energy: -169.073310 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -52.085 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -586.427977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.427977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.661088 (E_RNA) where: Base-Base interactions energy: -418.986 where: short stacking energy: -163.764 Base-Backbone interact. energy: -0.002 local terms energy: -167.673230 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -572.815633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.815633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.934719 (E_RNA) where: Base-Base interactions energy: -426.687 where: short stacking energy: -165.003 Base-Backbone interact. energy: -0.010 local terms energy: -146.849261 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -582.811651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.811651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.033208 (E_RNA) where: Base-Base interactions energy: -421.635 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.001 local terms energy: -161.687370 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -565.778989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.778989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.006975 (E_RNA) where: Base-Base interactions energy: -416.620 where: short stacking energy: -162.891 Base-Backbone interact. energy: -0.003 local terms energy: -149.384406 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -540.185410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.185410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.540866 (E_RNA) where: Base-Base interactions energy: -388.926 where: short stacking energy: -150.756 Base-Backbone interact. energy: -0.002 local terms energy: -151.612428 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -551.837791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.837791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.373889 (E_RNA) where: Base-Base interactions energy: -399.455 where: short stacking energy: -153.086 Base-Backbone interact. energy: -0.002 local terms energy: -153.955154 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -540.993523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.993523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.206922 (E_RNA) where: Base-Base interactions energy: -389.959 where: short stacking energy: -150.796 Base-Backbone interact. energy: -0.002 local terms energy: -151.245765 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -48.330 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: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -531.321081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.321081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.850184 (E_RNA) where: Base-Base interactions energy: -391.344 where: short stacking energy: -152.234 Base-Backbone interact. energy: -0.015 local terms energy: -142.773337 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.282 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -458.369477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.369477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.240270 (E_RNA) where: Base-Base interactions energy: -339.282 where: short stacking energy: -135.981 Base-Backbone interact. energy: -0.414 local terms energy: -123.544280 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -588.933369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.933369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.026951 (E_RNA) where: Base-Base interactions energy: -424.523 where: short stacking energy: -167.650 Base-Backbone interact. energy: -0.000 local terms energy: -164.503208 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -588.175812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.175812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.279179 (E_RNA) where: Base-Base interactions energy: -428.204 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.004 local terms energy: -160.071424 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -586.067237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.067237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.160166 (E_RNA) where: Base-Base interactions energy: -422.587 where: short stacking energy: -161.070 Base-Backbone interact. energy: -0.001 local terms energy: -163.571840 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -566.150874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.150874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.581786 (E_RNA) where: Base-Base interactions energy: -412.539 where: short stacking energy: -156.865 Base-Backbone interact. energy: -0.010 local terms energy: -154.033183 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -563.190463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.190463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.580335 (E_RNA) where: Base-Base interactions energy: -403.000 where: short stacking energy: -160.067 Base-Backbone interact. energy: -0.623 local terms energy: -162.134538 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.178 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -549.977648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.977648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.471126 (E_RNA) where: Base-Base interactions energy: -403.723 where: short stacking energy: -155.377 Base-Backbone interact. energy: -0.246 local terms energy: -146.502804 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -545.922652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.922652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.191315 (E_RNA) where: Base-Base interactions energy: -407.999 where: short stacking energy: -157.971 Base-Backbone interact. energy: -0.002 local terms energy: -138.190051 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -48.580 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: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -565.953535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.953535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.303355 (E_RNA) where: Base-Base interactions energy: -407.511 where: short stacking energy: -153.337 Base-Backbone interact. energy: -0.000 local terms energy: -158.928560 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.350 (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: 400 Temperature: 1.300000 Total energy: -472.825762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.825762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.157517 (E_RNA) where: Base-Base interactions energy: -361.065 where: short stacking energy: -136.498 Base-Backbone interact. energy: 0.009 local terms energy: -115.101475 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -36.176 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -526.007958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.007958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.510067 (E_RNA) where: Base-Base interactions energy: -391.251 where: short stacking energy: -152.335 Base-Backbone interact. energy: -0.580 local terms energy: -136.603893 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.925 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -593.504506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.504506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.852610 (E_RNA) where: Base-Base interactions energy: -428.847 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.001 local terms energy: -165.005095 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -50.158 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: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -578.842360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.842360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.350563 (E_RNA) where: Base-Base interactions energy: -416.374 where: short stacking energy: -156.737 Base-Backbone interact. energy: -0.004 local terms energy: -162.972042 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -50.943 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: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -581.575771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.575771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.783518 (E_RNA) where: Base-Base interactions energy: -425.129 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.000 local terms energy: -156.653960 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -573.115008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.115008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.287368 (E_RNA) where: Base-Base interactions energy: -428.822 where: short stacking energy: -164.777 Base-Backbone interact. energy: -0.003 local terms energy: -144.462291 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -567.617334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.617334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.660325 (E_RNA) where: Base-Base interactions energy: -422.241 where: short stacking energy: -159.859 Base-Backbone interact. energy: -0.010 local terms energy: -145.408678 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -47.935 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: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -555.319613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.319613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.559780 (E_RNA) where: Base-Base interactions energy: -408.910 where: short stacking energy: -154.417 Base-Backbone interact. energy: -0.059 local terms energy: -146.591119 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -46.010 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: 7, replica: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -554.444224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.444224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.166079 (E_RNA) where: Base-Base interactions energy: -406.509 where: short stacking energy: -158.513 Base-Backbone interact. energy: -0.013 local terms energy: -148.644054 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -49.140 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: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -544.700623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.700623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.062749 (E_RNA) where: Base-Base interactions energy: -409.211 where: short stacking energy: -155.649 Base-Backbone interact. energy: -0.001 local terms energy: -138.063376 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.212 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -475.492976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.492976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.660885 (E_RNA) where: Base-Base interactions energy: -350.570 where: short stacking energy: -131.849 Base-Backbone interact. energy: 4.110 local terms energy: -132.201632 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -514.350637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.350637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.507580 (E_RNA) where: Base-Base interactions energy: -388.025 where: short stacking energy: -153.060 Base-Backbone interact. energy: -0.013 local terms energy: -127.715279 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -591.797297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.797297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.073118 (E_RNA) where: Base-Base interactions energy: -423.521 where: short stacking energy: -169.628 Base-Backbone interact. energy: -0.001 local terms energy: -168.551671 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -50.083 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: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -585.770333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.770333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.987269 (E_RNA) where: Base-Base interactions energy: -419.357 where: short stacking energy: -161.577 Base-Backbone interact. energy: -0.243 local terms energy: -166.387469 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -579.550874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.550874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.257350 (E_RNA) where: Base-Base interactions energy: -419.007 where: short stacking energy: -162.169 Base-Backbone interact. energy: -0.000 local terms energy: -162.247442 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -576.539791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.539791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.792334 (E_RNA) where: Base-Base interactions energy: -414.286 where: short stacking energy: -159.667 Base-Backbone interact. energy: -0.001 local terms energy: -162.505818 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -49.931 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: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -556.415399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.415399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.524905 (E_RNA) where: Base-Base interactions energy: -405.520 where: short stacking energy: -152.248 Base-Backbone interact. energy: -0.001 local terms energy: -151.004327 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -567.796598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.796598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.129853 (E_RNA) where: Base-Base interactions energy: -417.884 where: short stacking energy: -163.051 Base-Backbone interact. energy: -0.492 local terms energy: -149.754704 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -552.204203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.204203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.523754 (E_RNA) where: Base-Base interactions energy: -403.634 where: short stacking energy: -159.830 Base-Backbone interact. energy: -0.002 local terms energy: -150.319322 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -551.122578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.122578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.395591 (E_RNA) where: Base-Base interactions energy: -398.316 where: short stacking energy: -152.427 Base-Backbone interact. energy: -0.001 local terms energy: -153.078232 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -50.826 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: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -523.945672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.945672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.233876 (E_RNA) where: Base-Base interactions energy: -384.897 where: short stacking energy: -144.507 Base-Backbone interact. energy: -0.574 local terms energy: -138.762570 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -43.984 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: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -477.136910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.136910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.530684 (E_RNA) where: Base-Base interactions energy: -356.201 where: short stacking energy: -134.602 Base-Backbone interact. energy: -0.164 local terms energy: -124.165157 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -38.235 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: 403 Temperature: 0.900000 Total energy: -589.719246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.719246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.786821 (E_RNA) where: Base-Base interactions energy: -427.450 where: short stacking energy: -168.654 Base-Backbone interact. energy: -0.006 local terms energy: -162.330752 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -53.008 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: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -581.566688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.566688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.998152 (E_RNA) where: Base-Base interactions energy: -419.076 where: short stacking energy: -165.086 Base-Backbone interact. energy: -0.242 local terms energy: -162.680931 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -582.815332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.815332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.980531 (E_RNA) where: Base-Base interactions energy: -418.551 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.004 local terms energy: -164.426093 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -51.060 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: 403 Temperature: 1.050000 Total energy: -583.531037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.531037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.799509 (E_RNA) where: Base-Base interactions energy: -424.623 where: short stacking energy: -163.396 Base-Backbone interact. energy: -0.170 local terms energy: -159.005856 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -565.649526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.649526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.356733 (E_RNA) where: Base-Base interactions energy: -410.103 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.002 local terms energy: -156.251810 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -49.553 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: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -562.635607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.635607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.114048 (E_RNA) where: Base-Base interactions energy: -417.477 where: short stacking energy: -157.674 Base-Backbone interact. energy: 0.969 local terms energy: -146.605704 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -548.163614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.163614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.359862 (E_RNA) where: Base-Base interactions energy: -405.376 where: short stacking energy: -156.945 Base-Backbone interact. energy: -0.414 local terms energy: -144.422768 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -527.314429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.314429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.937289 (E_RNA) where: Base-Base interactions energy: -397.067 where: short stacking energy: -152.412 Base-Backbone interact. energy: -0.004 local terms energy: -131.249820 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -44.734 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -538.557303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.557303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.781629 (E_RNA) where: Base-Base interactions energy: -398.127 where: short stacking energy: -152.410 Base-Backbone interact. energy: -0.000 local terms energy: -140.654660 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -44.605 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -474.190785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.190785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.905614 (E_RNA) where: Base-Base interactions energy: -345.224 where: short stacking energy: -126.504 Base-Backbone interact. energy: -0.188 local terms energy: -131.493709 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -35.459 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: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -586.052843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.052843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.301966 (E_RNA) where: Base-Base interactions energy: -424.609 where: short stacking energy: -159.076 Base-Backbone interact. energy: -0.001 local terms energy: -161.692168 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -578.844311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.844311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.471005 (E_RNA) where: Base-Base interactions energy: -421.843 where: short stacking energy: -162.600 Base-Backbone interact. energy: -0.013 local terms energy: -157.615291 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -48.518 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: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -569.296664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.296664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.744933 (E_RNA) where: Base-Base interactions energy: -415.943 where: short stacking energy: -158.250 Base-Backbone interact. energy: -0.319 local terms energy: -153.672458 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -580.099929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.099929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.526392 (E_RNA) where: Base-Base interactions energy: -421.127 where: short stacking energy: -167.231 Base-Backbone interact. energy: -0.041 local terms energy: -159.358006 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -50.334 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: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -559.591841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.591841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.006536 (E_RNA) where: Base-Base interactions energy: -406.379 where: short stacking energy: -155.602 Base-Backbone interact. energy: -0.002 local terms energy: -153.625869 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -50.561 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: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -560.779904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.779904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.125907 (E_RNA) where: Base-Base interactions energy: -404.073 where: short stacking energy: -154.033 Base-Backbone interact. energy: 0.878 local terms energy: -157.930614 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -551.126282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.126282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.306526 (E_RNA) where: Base-Base interactions energy: -412.479 where: short stacking energy: -156.285 Base-Backbone interact. energy: -0.004 local terms energy: -138.823307 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -47.017 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: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -537.362017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.362017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.880053 (E_RNA) where: Base-Base interactions energy: -394.972 where: short stacking energy: -156.274 Base-Backbone interact. energy: -0.001 local terms energy: -142.907874 where: bonds (distance) C4'-P energy: -12.055 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -50.504 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: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -540.165918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.165918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.531677 (E_RNA) where: Base-Base interactions energy: -399.446 where: short stacking energy: -152.263 Base-Backbone interact. energy: -0.290 local terms energy: -140.796640 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -475.892358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.892358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.917731 (E_RNA) where: Base-Base interactions energy: -348.137 where: short stacking energy: -129.412 Base-Backbone interact. energy: 0.101 local terms energy: -129.202286 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -32.041 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -593.190904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.190904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.555678 (E_RNA) where: Base-Base interactions energy: -431.114 where: short stacking energy: -170.649 Base-Backbone interact. energy: -0.001 local terms energy: -162.440561 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -587.896279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.896279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.115368 (E_RNA) where: Base-Base interactions energy: -426.051 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.002 local terms energy: -162.061628 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -49.342 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: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -581.519347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.519347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.695656 (E_RNA) where: Base-Base interactions energy: -428.164 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.585 local terms energy: -154.060345 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -574.750667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.750667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.040754 (E_RNA) where: Base-Base interactions energy: -421.129 where: short stacking energy: -161.711 Base-Backbone interact. energy: -0.002 local terms energy: -153.909613 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -570.115093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.115093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.485532 (E_RNA) where: Base-Base interactions energy: -409.086 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.000 local terms energy: -161.398843 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -556.413523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.413523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.642079 (E_RNA) where: Base-Base interactions energy: -404.466 where: short stacking energy: -154.698 Base-Backbone interact. energy: -0.014 local terms energy: -152.161176 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -547.699317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.699317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.282413 (E_RNA) where: Base-Base interactions energy: -408.637 where: short stacking energy: -157.051 Base-Backbone interact. energy: -0.122 local terms energy: -139.523452 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -13.221 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -46.911 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: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -550.113628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.113628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.538630 (E_RNA) where: Base-Base interactions energy: -408.322 where: short stacking energy: -160.816 Base-Backbone interact. energy: -0.043 local terms energy: -142.173292 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -539.928424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.928424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.380487 (E_RNA) where: Base-Base interactions energy: -403.960 where: short stacking energy: -147.058 Base-Backbone interact. energy: -0.010 local terms energy: -136.410446 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -484.521534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.521534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.971859 (E_RNA) where: Base-Base interactions energy: -365.685 where: short stacking energy: -133.313 Base-Backbone interact. energy: -1.366 local terms energy: -118.921186 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -39.154 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: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -590.468298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.468298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.590790 (E_RNA) where: Base-Base interactions energy: -424.192 where: short stacking energy: -164.774 Base-Backbone interact. energy: -0.000 local terms energy: -166.398201 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -48.847 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: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -586.829477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.829477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.124670 (E_RNA) where: Base-Base interactions energy: -432.333 where: short stacking energy: -168.737 Base-Backbone interact. energy: -0.001 local terms energy: -154.790962 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -575.418167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.418167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.628938 (E_RNA) where: Base-Base interactions energy: -417.172 where: short stacking energy: -157.777 Base-Backbone interact. energy: -0.241 local terms energy: -159.430924 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -571.675406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.675406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.885944 (E_RNA) where: Base-Base interactions energy: -423.901 where: short stacking energy: -167.226 Base-Backbone interact. energy: -0.003 local terms energy: -150.859408 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.877 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -564.900309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.900309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.935985 (E_RNA) where: Base-Base interactions energy: -404.578 where: short stacking energy: -153.604 Base-Backbone interact. energy: 0.156 local terms energy: -160.513586 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -562.021317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.021317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.196406 (E_RNA) where: Base-Base interactions energy: -410.012 where: short stacking energy: -157.317 Base-Backbone interact. energy: -0.003 local terms energy: -152.181016 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -50.910 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: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -553.538266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.538266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.113395 (E_RNA) where: Base-Base interactions energy: -414.552 where: short stacking energy: -161.439 Base-Backbone interact. energy: -0.001 local terms energy: -141.625718 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -14.612 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.065 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -540.774151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.774151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.575705 (E_RNA) where: Base-Base interactions energy: -391.975 where: short stacking energy: -152.944 Base-Backbone interact. energy: -0.001 local terms energy: -149.599937 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -47.393 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: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -530.933298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.933298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.280009 (E_RNA) where: Base-Base interactions energy: -394.781 where: short stacking energy: -149.841 Base-Backbone interact. energy: -0.013 local terms energy: -136.486248 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -46.388 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: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -488.238350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.238350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.058890 (E_RNA) where: Base-Base interactions energy: -360.628 where: short stacking energy: -129.125 Base-Backbone interact. energy: -1.116 local terms energy: -128.314653 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -596.771224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.771224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.975360 (E_RNA) where: Base-Base interactions energy: -424.974 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.005 local terms energy: -171.996311 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -52.309 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -585.001304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.001304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.258079 (E_RNA) where: Base-Base interactions energy: -421.618 where: short stacking energy: -164.572 Base-Backbone interact. energy: -0.000 local terms energy: -163.640160 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -49.748 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: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -590.711649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.711649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.159100 (E_RNA) where: Base-Base interactions energy: -426.037 where: short stacking energy: -167.357 Base-Backbone interact. energy: -0.021 local terms energy: -165.306386 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -563.580033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.580033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.087145 (E_RNA) where: Base-Base interactions energy: -408.825 where: short stacking energy: -155.488 Base-Backbone interact. energy: -0.020 local terms energy: -155.652837 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -570.099855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.099855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.288185 (E_RNA) where: Base-Base interactions energy: -418.086 where: short stacking energy: -164.352 Base-Backbone interact. energy: -0.575 local terms energy: -156.683260 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -564.933160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.933160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.227080 (E_RNA) where: Base-Base interactions energy: -411.806 where: short stacking energy: -156.086 Base-Backbone interact. energy: -0.006 local terms energy: -154.975319 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -52.819 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -551.691449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.691449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.959930 (E_RNA) where: Base-Base interactions energy: -406.828 where: short stacking energy: -148.185 Base-Backbone interact. energy: -0.003 local terms energy: -145.128374 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -49.636 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: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -546.938256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.938256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.650194 (E_RNA) where: Base-Base interactions energy: -398.928 where: short stacking energy: -153.990 Base-Backbone interact. energy: -0.560 local terms energy: -149.993997 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.832 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -554.005626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.005626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.727353 (E_RNA) where: Base-Base interactions energy: -418.127 where: short stacking energy: -167.754 Base-Backbone interact. energy: -0.001 local terms energy: -136.599938 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -48.115 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: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -473.411790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.411790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.188163 (E_RNA) where: Base-Base interactions energy: -349.261 where: short stacking energy: -136.447 Base-Backbone interact. energy: -0.853 local terms energy: -127.073927 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -603.143327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.143327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.168899 (E_RNA) where: Base-Base interactions energy: -430.169 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.005 local terms energy: -172.994868 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -53.218 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -577.684127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.684127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.742759 (E_RNA) where: Base-Base interactions energy: -426.911 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.447 local terms energy: -150.384922 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -577.485960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.485960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.657656 (E_RNA) where: Base-Base interactions energy: -419.647 where: short stacking energy: -164.611 Base-Backbone interact. energy: -0.000 local terms energy: -158.378309 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -579.851631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.851631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.089562 (E_RNA) where: Base-Base interactions energy: -424.261 where: short stacking energy: -164.999 Base-Backbone interact. energy: -0.417 local terms energy: -156.534535 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -565.456408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.456408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.750096 (E_RNA) where: Base-Base interactions energy: -409.895 where: short stacking energy: -165.492 Base-Backbone interact. energy: -0.165 local terms energy: -156.047352 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -557.869989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.869989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.089503 (E_RNA) where: Base-Base interactions energy: -405.139 where: short stacking energy: -153.925 Base-Backbone interact. energy: -0.003 local terms energy: -152.948141 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -547.411426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.411426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.706781 (E_RNA) where: Base-Base interactions energy: -408.159 where: short stacking energy: -155.936 Base-Backbone interact. energy: -0.170 local terms energy: -139.724861 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -46.668 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -552.800363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.800363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.058731 (E_RNA) where: Base-Base interactions energy: -405.230 where: short stacking energy: -156.003 Base-Backbone interact. energy: 1.180 local terms energy: -149.008605 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -47.973 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: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -544.627225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.627225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.316061 (E_RNA) where: Base-Base interactions energy: -389.079 where: short stacking energy: -147.100 Base-Backbone interact. energy: -0.234 local terms energy: -156.002986 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -50.539 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: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -474.388870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.388870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.073442 (E_RNA) where: Base-Base interactions energy: -364.139 where: short stacking energy: -133.605 Base-Backbone interact. energy: -0.788 local terms energy: -110.146855 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -33.990 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: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -590.504449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.504449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.156169 (E_RNA) where: Base-Base interactions energy: -418.473 where: short stacking energy: -163.743 Base-Backbone interact. energy: -0.003 local terms energy: -172.680440 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -51.893 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: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -587.615250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.615250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.770694 (E_RNA) where: Base-Base interactions energy: -424.608 where: short stacking energy: -164.021 Base-Backbone interact. energy: -0.002 local terms energy: -165.032041 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.871 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -579.988721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.988721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.465697 (E_RNA) where: Base-Base interactions energy: -419.481 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.003 local terms energy: -160.982201 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -49.959 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: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -576.309336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.309336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.705937 (E_RNA) where: Base-Base interactions energy: -413.278 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.003 local terms energy: -163.424657 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -49.384 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: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -576.154269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.154269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.469047 (E_RNA) where: Base-Base interactions energy: -417.574 where: short stacking energy: -161.524 Base-Backbone interact. energy: -0.003 local terms energy: -158.892057 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -549.440929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.440929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.009921 (E_RNA) where: Base-Base interactions energy: -408.364 where: short stacking energy: -159.155 Base-Backbone interact. energy: -0.001 local terms energy: -141.645658 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -549.225728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.225728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.948652 (E_RNA) where: Base-Base interactions energy: -396.879 where: short stacking energy: -153.973 Base-Backbone interact. energy: -0.285 local terms energy: -152.785043 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -549.894331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.894331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.009651 (E_RNA) where: Base-Base interactions energy: -407.285 where: short stacking energy: -149.505 Base-Backbone interact. energy: -0.003 local terms energy: -142.721544 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -48.344 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: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -533.091949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.091949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.505321 (E_RNA) where: Base-Base interactions energy: -387.823 where: short stacking energy: -143.502 Base-Backbone interact. energy: -0.027 local terms energy: -145.655139 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -466.996652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.996652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.648859 (E_RNA) where: Base-Base interactions energy: -344.704 where: short stacking energy: -127.187 Base-Backbone interact. energy: 0.877 local terms energy: -124.821710 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -592.316207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.316207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.525664 (E_RNA) where: Base-Base interactions energy: -435.023 where: short stacking energy: -167.966 Base-Backbone interact. energy: -0.002 local terms energy: -157.501379 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -50.526 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: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -586.680272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.680272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.841985 (E_RNA) where: Base-Base interactions energy: -423.049 where: short stacking energy: -156.109 Base-Backbone interact. energy: -0.001 local terms energy: -163.792445 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -49.812 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: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -568.623335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.623335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.297975 (E_RNA) where: Base-Base interactions energy: -418.109 where: short stacking energy: -162.287 Base-Backbone interact. energy: -0.075 local terms energy: -151.113685 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -574.596132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.596132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.737431 (E_RNA) where: Base-Base interactions energy: -423.872 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.063 local terms energy: -150.803293 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -557.178818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.178818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.728518 (E_RNA) where: Base-Base interactions energy: -407.613 where: short stacking energy: -158.735 Base-Backbone interact. energy: 0.398 local terms energy: -150.513367 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -562.167243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.167243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.465508 (E_RNA) where: Base-Base interactions energy: -406.620 where: short stacking energy: -163.971 Base-Backbone interact. energy: -0.002 local terms energy: -155.843955 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -50.113 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: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -547.529232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.529232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.898841 (E_RNA) where: Base-Base interactions energy: -409.695 where: short stacking energy: -158.542 Base-Backbone interact. energy: -0.001 local terms energy: -138.202696 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -543.798446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.798446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.555145 (E_RNA) where: Base-Base interactions energy: -393.964 where: short stacking energy: -151.545 Base-Backbone interact. energy: -0.094 local terms energy: -150.496963 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -541.932245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.932245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.382728 (E_RNA) where: Base-Base interactions energy: -397.392 where: short stacking energy: -147.057 Base-Backbone interact. energy: -0.007 local terms energy: -144.984469 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -479.995628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.995628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.265176 (E_RNA) where: Base-Base interactions energy: -366.221 where: short stacking energy: -139.166 Base-Backbone interact. energy: -1.253 local terms energy: -113.791332 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -35.958 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: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -594.293364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.293364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.550490 (E_RNA) where: Base-Base interactions energy: -430.208 where: short stacking energy: -166.357 Base-Backbone interact. energy: -0.000 local terms energy: -164.858548 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -584.261251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.261251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.490904 (E_RNA) where: Base-Base interactions energy: -424.180 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.004 local terms energy: -160.307388 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -52.503 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: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -558.717463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.717463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.146500 (E_RNA) where: Base-Base interactions energy: -406.123 where: short stacking energy: -155.946 Base-Backbone interact. energy: -0.103 local terms energy: -152.920444 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -571.522040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.522040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.636102 (E_RNA) where: Base-Base interactions energy: -413.096 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.003 local terms energy: -159.536387 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -49.428 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: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -558.538308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.538308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.713734 (E_RNA) where: Base-Base interactions energy: -408.727 where: short stacking energy: -155.502 Base-Backbone interact. energy: -0.001 local terms energy: -149.985348 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -48.822 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: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -562.948432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.948432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.021013 (E_RNA) where: Base-Base interactions energy: -413.291 where: short stacking energy: -158.912 Base-Backbone interact. energy: -0.008 local terms energy: -149.721927 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -48.067 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: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -544.711605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.711605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.038565 (E_RNA) where: Base-Base interactions energy: -409.327 where: short stacking energy: -156.278 Base-Backbone interact. energy: -0.014 local terms energy: -135.696693 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -46.751 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: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -546.699595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.699595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.130601 (E_RNA) where: Base-Base interactions energy: -399.456 where: short stacking energy: -154.499 Base-Backbone interact. energy: -0.001 local terms energy: -147.672940 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -543.933414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.933414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.674653 (E_RNA) where: Base-Base interactions energy: -400.617 where: short stacking energy: -158.333 Base-Backbone interact. energy: -0.008 local terms energy: -148.304093 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.254 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -475.116347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.116347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.078811 (E_RNA) where: Base-Base interactions energy: -356.206 where: short stacking energy: -123.354 Base-Backbone interact. energy: 4.687 local terms energy: -125.560148 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -34.807 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: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -595.545116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.545116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.812062 (E_RNA) where: Base-Base interactions energy: -426.959 where: short stacking energy: -167.896 Base-Backbone interact. energy: -0.008 local terms energy: -168.991941 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -590.641695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.641695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.932122 (E_RNA) where: Base-Base interactions energy: -424.106 where: short stacking energy: -167.428 Base-Backbone interact. energy: -0.041 local terms energy: -166.785034 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -577.294726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.294726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.649176 (E_RNA) where: Base-Base interactions energy: -422.531 where: short stacking energy: -163.317 Base-Backbone interact. energy: -0.002 local terms energy: -155.115822 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -565.732390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.732390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.167700 (E_RNA) where: Base-Base interactions energy: -413.047 where: short stacking energy: -161.080 Base-Backbone interact. energy: -0.001 local terms energy: -153.119520 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -571.575511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.575511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.926831 (E_RNA) where: Base-Base interactions energy: -413.009 where: short stacking energy: -162.152 Base-Backbone interact. energy: -0.122 local terms energy: -160.057074 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -554.983284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.983284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.314123 (E_RNA) where: Base-Base interactions energy: -411.076 where: short stacking energy: -158.336 Base-Backbone interact. energy: -0.001 local terms energy: -144.237726 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -47.523 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: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -556.252263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.252263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.306587 (E_RNA) where: Base-Base interactions energy: -410.763 where: short stacking energy: -156.174 Base-Backbone interact. energy: -0.005 local terms energy: -145.538979 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -49.820 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: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -555.044691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.044691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.432309 (E_RNA) where: Base-Base interactions energy: -401.216 where: short stacking energy: -151.378 Base-Backbone interact. energy: -0.004 local terms energy: -154.211698 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -545.063171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.063171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.592969 (E_RNA) where: Base-Base interactions energy: -404.499 where: short stacking energy: -160.970 Base-Backbone interact. energy: -0.000 local terms energy: -141.093394 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -477.044174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.044174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.881523 (E_RNA) where: Base-Base interactions energy: -353.793 where: short stacking energy: -129.941 Base-Backbone interact. energy: 4.128 local terms energy: -128.215817 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -37.923 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: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -591.622630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.622630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.110574 (E_RNA) where: Base-Base interactions energy: -421.144 where: short stacking energy: -160.896 Base-Backbone interact. energy: -0.011 local terms energy: -170.955818 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -586.975180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.975180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.192338 (E_RNA) where: Base-Base interactions energy: -428.398 where: short stacking energy: -167.395 Base-Backbone interact. energy: -0.000 local terms energy: -159.244232 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -581.993317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.993317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.151615 (E_RNA) where: Base-Base interactions energy: -427.467 where: short stacking energy: -168.652 Base-Backbone interact. energy: -0.367 local terms energy: -154.317579 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -578.766405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.766405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.201870 (E_RNA) where: Base-Base interactions energy: -418.345 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.001 local terms energy: -161.181888 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -552.115490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.115490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.542258 (E_RNA) where: Base-Base interactions energy: -405.153 where: short stacking energy: -155.027 Base-Backbone interact. energy: -0.017 local terms energy: -147.372106 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -46.231 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -563.731172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.731172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.849994 (E_RNA) where: Base-Base interactions energy: -413.440 where: short stacking energy: -155.062 Base-Backbone interact. energy: -0.002 local terms energy: -150.407954 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -48.832 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: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -562.946926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.946926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.252369 (E_RNA) where: Base-Base interactions energy: -408.159 where: short stacking energy: -157.655 Base-Backbone interact. energy: -0.001 local terms energy: -155.092351 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -50.781 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: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -545.305988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.305988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.782597 (E_RNA) where: Base-Base interactions energy: -392.431 where: short stacking energy: -152.277 Base-Backbone interact. energy: -0.281 local terms energy: -153.071132 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -536.331153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.331153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.681419 (E_RNA) where: Base-Base interactions energy: -389.436 where: short stacking energy: -149.889 Base-Backbone interact. energy: -0.002 local terms energy: -147.243563 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -486.903612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.903612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.574867 (E_RNA) where: Base-Base interactions energy: -363.437 where: short stacking energy: -130.706 Base-Backbone interact. energy: 0.839 local terms energy: -124.977402 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -39.033 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: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -594.984586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.984586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.117345 (E_RNA) where: Base-Base interactions energy: -427.243 where: short stacking energy: -171.278 Base-Backbone interact. energy: -0.000 local terms energy: -167.874311 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -50.177 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: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -583.054501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.054501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.399086 (E_RNA) where: Base-Base interactions energy: -418.444 where: short stacking energy: -166.030 Base-Backbone interact. energy: -0.001 local terms energy: -164.953694 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -52.151 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: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -578.913603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.913603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.300879 (E_RNA) where: Base-Base interactions energy: -422.675 where: short stacking energy: -163.814 Base-Backbone interact. energy: -0.364 local terms energy: -156.431204 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -567.272908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.272908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.744624 (E_RNA) where: Base-Base interactions energy: -415.988 where: short stacking energy: -154.951 Base-Backbone interact. energy: -0.002 local terms energy: -151.754201 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -561.228064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.228064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.809200 (E_RNA) where: Base-Base interactions energy: -406.429 where: short stacking energy: -156.724 Base-Backbone interact. energy: 0.889 local terms energy: -156.269141 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -535.763365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.763365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.043801 (E_RNA) where: Base-Base interactions energy: -404.541 where: short stacking energy: -153.795 Base-Backbone interact. energy: -0.001 local terms energy: -131.502131 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -45.848 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: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -549.325310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.325310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.685463 (E_RNA) where: Base-Base interactions energy: -402.261 where: short stacking energy: -154.698 Base-Backbone interact. energy: 0.549 local terms energy: -147.972960 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -537.565543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.565543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.141452 (E_RNA) where: Base-Base interactions energy: -397.390 where: short stacking energy: -150.354 Base-Backbone interact. energy: -0.082 local terms energy: -140.669622 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -49.022 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: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -534.816179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.816179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.821038 (E_RNA) where: Base-Base interactions energy: -382.891 where: short stacking energy: -150.148 Base-Backbone interact. energy: -0.005 local terms energy: -152.924842 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -488.123919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.123919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.035394 (E_RNA) where: Base-Base interactions energy: -356.528 where: short stacking energy: -128.864 Base-Backbone interact. energy: 1.366 local terms energy: -135.873756 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 2.911 (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: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -596.655557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.655557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.698697 (E_RNA) where: Base-Base interactions energy: -419.429 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.002 local terms energy: -177.267516 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -589.445766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.445766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.611301 (E_RNA) where: Base-Base interactions energy: -423.772 where: short stacking energy: -170.390 Base-Backbone interact. energy: 0.460 local terms energy: -166.408598 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -586.225676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.225676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.447955 (E_RNA) where: Base-Base interactions energy: -430.047 where: short stacking energy: -169.293 Base-Backbone interact. energy: -0.290 local terms energy: -157.587930 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -572.633811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.633811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.366009 (E_RNA) where: Base-Base interactions energy: -417.021 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.001 local terms energy: -156.344451 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -573.238156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.238156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.451673 (E_RNA) where: Base-Base interactions energy: -414.237 where: short stacking energy: -162.934 Base-Backbone interact. energy: -0.002 local terms energy: -159.445663 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -564.664835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.664835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.098000 (E_RNA) where: Base-Base interactions energy: -413.751 where: short stacking energy: -160.156 Base-Backbone interact. energy: -0.001 local terms energy: -151.346277 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -535.811058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.811058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.026821 (E_RNA) where: Base-Base interactions energy: -387.904 where: short stacking energy: -144.685 Base-Backbone interact. energy: -0.052 local terms energy: -148.070756 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -547.624994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.624994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.329456 (E_RNA) where: Base-Base interactions energy: -406.553 where: short stacking energy: -157.026 Base-Backbone interact. energy: -0.001 local terms energy: -141.776355 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -535.039048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.039048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.597661 (E_RNA) where: Base-Base interactions energy: -393.003 where: short stacking energy: -149.011 Base-Backbone interact. energy: 0.136 local terms energy: -142.730166 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -49.033 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: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -494.561579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.561579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.672958 (E_RNA) where: Base-Base interactions energy: -364.384 where: short stacking energy: -138.962 Base-Backbone interact. energy: -1.049 local terms energy: -130.240030 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -596.660461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.660461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.810392 (E_RNA) where: Base-Base interactions energy: -424.487 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.163 local terms energy: -172.160537 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -577.529612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.529612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.990438 (E_RNA) where: Base-Base interactions energy: -427.799 where: short stacking energy: -168.669 Base-Backbone interact. energy: -0.413 local terms energy: -149.778123 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -49.683 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: 416 Temperature: 1.000000 Total energy: -585.401079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.401079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.597353 (E_RNA) where: Base-Base interactions energy: -423.072 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.000 local terms energy: -162.525386 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -50.485 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: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -565.212867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.212867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.481363 (E_RNA) where: Base-Base interactions energy: -414.414 where: short stacking energy: -157.889 Base-Backbone interact. energy: -0.003 local terms energy: -153.645117 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.581 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -565.392781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.392781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.336338 (E_RNA) where: Base-Base interactions energy: -408.140 where: short stacking energy: -154.986 Base-Backbone interact. energy: -0.004 local terms energy: -158.192459 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -48.832 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: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -562.742693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.742693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.652461 (E_RNA) where: Base-Base interactions energy: -403.877 where: short stacking energy: -165.417 Base-Backbone interact. energy: -0.002 local terms energy: -160.657409 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -549.000666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.000666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.338358 (E_RNA) where: Base-Base interactions energy: -405.702 where: short stacking energy: -154.919 Base-Backbone interact. energy: -0.001 local terms energy: -143.635216 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -48.150 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: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -529.592467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.592467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.099871 (E_RNA) where: Base-Base interactions energy: -394.212 where: short stacking energy: -155.703 Base-Backbone interact. energy: -0.015 local terms energy: -135.872713 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -45.603 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: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -508.041885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.041885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.065862 (E_RNA) where: Base-Base interactions energy: -380.631 where: short stacking energy: -141.935 Base-Backbone interact. energy: 2.327 local terms energy: -130.761039 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -536.045070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.045070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.377208 (E_RNA) where: Base-Base interactions energy: -393.914 where: short stacking energy: -149.314 Base-Backbone interact. energy: -0.000 local terms energy: -142.463034 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -48.821 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: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -593.599661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.599661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.791451 (E_RNA) where: Base-Base interactions energy: -434.794 where: short stacking energy: -163.715 Base-Backbone interact. energy: -0.000 local terms energy: -159.643035 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -593.577775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.577775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.715891 (E_RNA) where: Base-Base interactions energy: -422.280 where: short stacking energy: -163.352 Base-Backbone interact. energy: -0.007 local terms energy: -171.428812 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -563.715050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.715050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.803830 (E_RNA) where: Base-Base interactions energy: -417.627 where: short stacking energy: -165.516 Base-Backbone interact. energy: -0.004 local terms energy: -146.173114 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -572.853936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.853936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.342972 (E_RNA) where: Base-Base interactions energy: -416.092 where: short stacking energy: -159.668 Base-Backbone interact. energy: -0.001 local terms energy: -157.249939 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -47.598 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: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -572.605113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.605113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.962807 (E_RNA) where: Base-Base interactions energy: -421.806 where: short stacking energy: -161.001 Base-Backbone interact. energy: -0.000 local terms energy: -151.156520 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -569.146131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.146131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.379812 (E_RNA) where: Base-Base interactions energy: -404.791 where: short stacking energy: -153.900 Base-Backbone interact. energy: -0.002 local terms energy: -164.587378 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -47.660 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: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -556.443621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.443621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.634184 (E_RNA) where: Base-Base interactions energy: -414.716 where: short stacking energy: -157.567 Base-Backbone interact. energy: -0.001 local terms energy: -141.917059 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -520.964635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.964635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.741026 (E_RNA) where: Base-Base interactions energy: -388.423 where: short stacking energy: -141.648 Base-Backbone interact. energy: 1.572 local terms energy: -134.890068 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -41.652 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: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -529.101540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.101540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.341795 (E_RNA) where: Base-Base interactions energy: -399.827 where: short stacking energy: -151.898 Base-Backbone interact. energy: -0.003 local terms energy: -129.512298 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -46.612 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: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -530.169947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.169947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.880312 (E_RNA) where: Base-Base interactions energy: -395.694 where: short stacking energy: -151.681 Base-Backbone interact. energy: -0.001 local terms energy: -135.185450 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -42.726 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -590.666691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.666691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.869339 (E_RNA) where: Base-Base interactions energy: -425.714 where: short stacking energy: -164.597 Base-Backbone interact. energy: -0.001 local terms energy: -165.155036 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -49.331 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: 418 Temperature: 0.950000 Total energy: -587.428609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.428609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.606176 (E_RNA) where: Base-Base interactions energy: -423.530 where: short stacking energy: -164.338 Base-Backbone interact. energy: -0.007 local terms energy: -164.069286 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -578.156904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.156904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.510219 (E_RNA) where: Base-Base interactions energy: -418.644 where: short stacking energy: -156.724 Base-Backbone interact. energy: -0.217 local terms energy: -159.649624 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -49.291 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: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -580.345434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.345434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.423802 (E_RNA) where: Base-Base interactions energy: -418.226 where: short stacking energy: -162.607 Base-Backbone interact. energy: -0.000 local terms energy: -162.218077 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -52.609 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -568.744868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.744868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.159034 (E_RNA) where: Base-Base interactions energy: -408.059 where: short stacking energy: -159.357 Base-Backbone interact. energy: -0.001 local terms energy: -161.099058 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -560.117856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.117856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.902980 (E_RNA) where: Base-Base interactions energy: -411.598 where: short stacking energy: -159.344 Base-Backbone interact. energy: -0.006 local terms energy: -150.108606 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -558.633822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.633822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.995680 (E_RNA) where: Base-Base interactions energy: -409.060 where: short stacking energy: -162.430 Base-Backbone interact. energy: -0.045 local terms energy: -150.588106 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -521.962917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.962917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.305859 (E_RNA) where: Base-Base interactions energy: -384.303 where: short stacking energy: -140.375 Base-Backbone interact. energy: 2.515 local terms energy: -140.518086 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -37.033 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: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -532.475815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.475815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.790269 (E_RNA) where: Base-Base interactions energy: -390.694 where: short stacking energy: -149.786 Base-Backbone interact. energy: -0.043 local terms energy: -142.052731 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -48.458 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: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -532.848936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.848936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.877883 (E_RNA) where: Base-Base interactions energy: -389.303 where: short stacking energy: -154.687 Base-Backbone interact. energy: -0.063 local terms energy: -144.511627 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -595.605814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.605814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.943478 (E_RNA) where: Base-Base interactions energy: -425.977 where: short stacking energy: -167.728 Base-Backbone interact. energy: -0.000 local terms energy: -169.966457 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -587.120589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.120589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.311283 (E_RNA) where: Base-Base interactions energy: -426.685 where: short stacking energy: -165.820 Base-Backbone interact. energy: -0.005 local terms energy: -160.620512 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -52.367 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -580.950711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.950711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.223830 (E_RNA) where: Base-Base interactions energy: -415.211 where: short stacking energy: -163.413 Base-Backbone interact. energy: -0.000 local terms energy: -166.012500 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -578.253027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.253027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.417079 (E_RNA) where: Base-Base interactions energy: -415.972 where: short stacking energy: -158.276 Base-Backbone interact. energy: -0.000 local terms energy: -162.444720 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -50.405 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: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -571.882786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.882786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.481855 (E_RNA) where: Base-Base interactions energy: -414.836 where: short stacking energy: -169.524 Base-Backbone interact. energy: -0.000 local terms energy: -157.644987 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -48.608 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: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -557.199070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.199070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.730554 (E_RNA) where: Base-Base interactions energy: -409.884 where: short stacking energy: -155.290 Base-Backbone interact. energy: -0.002 local terms energy: -148.056338 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.531 (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: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -548.062120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.062120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.506684 (E_RNA) where: Base-Base interactions energy: -403.411 where: short stacking energy: -166.015 Base-Backbone interact. energy: -0.003 local terms energy: -145.707665 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.445 (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: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -551.481731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.481731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.622933 (E_RNA) where: Base-Base interactions energy: -409.456 where: short stacking energy: -157.076 Base-Backbone interact. energy: -0.020 local terms energy: -142.146839 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -50.181 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: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -511.837149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.837149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.666025 (E_RNA) where: Base-Base interactions energy: -383.759 where: short stacking energy: -139.941 Base-Backbone interact. energy: 0.334 local terms energy: -129.241557 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -39.843 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: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -534.696526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.696526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.310115 (E_RNA) where: Base-Base interactions energy: -400.384 where: short stacking energy: -150.678 Base-Backbone interact. energy: -0.008 local terms energy: -134.918127 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -591.289401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.289401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.547516 (E_RNA) where: Base-Base interactions energy: -427.180 where: short stacking energy: -168.498 Base-Backbone interact. energy: -0.587 local terms energy: -163.780173 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -580.586008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.586008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.751451 (E_RNA) where: Base-Base interactions energy: -423.035 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.002 local terms energy: -157.714884 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -52.002 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: 420 Temperature: 1.000000 Total energy: -592.895493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.895493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.262643 (E_RNA) where: Base-Base interactions energy: -431.321 where: short stacking energy: -169.434 Base-Backbone interact. energy: -0.651 local terms energy: -161.290771 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -579.704200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.704200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.600306 (E_RNA) where: Base-Base interactions energy: -424.172 where: short stacking energy: -166.203 Base-Backbone interact. energy: -0.291 local terms energy: -156.137671 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -48.990 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: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -555.626951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.626951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.795589 (E_RNA) where: Base-Base interactions energy: -409.395 where: short stacking energy: -157.636 Base-Backbone interact. energy: -0.032 local terms energy: -146.368437 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -565.700520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.700520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.949435 (E_RNA) where: Base-Base interactions energy: -415.929 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.007 local terms energy: -150.285089 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -547.104716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.104716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.168595 (E_RNA) where: Base-Base interactions energy: -409.521 where: short stacking energy: -153.995 Base-Backbone interact. energy: -0.042 local terms energy: -137.604841 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -49.227 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: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -557.417635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.417635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.711662 (E_RNA) where: Base-Base interactions energy: -410.058 where: short stacking energy: -159.327 Base-Backbone interact. energy: -0.001 local terms energy: -147.699522 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.294 (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: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -508.920913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.920913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.308094 (E_RNA) where: Base-Base interactions energy: -374.840 where: short stacking energy: -134.729 Base-Backbone interact. energy: 2.285 local terms energy: -136.753002 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -540.055607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.055607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.579726 (E_RNA) where: Base-Base interactions energy: -390.748 where: short stacking energy: -153.902 Base-Backbone interact. energy: -0.002 local terms energy: -149.954039 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -593.474556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.474556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.702759 (E_RNA) where: Base-Base interactions energy: -426.108 where: short stacking energy: -164.707 Base-Backbone interact. energy: -0.126 local terms energy: -167.468890 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -588.706256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.706256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.190071 (E_RNA) where: Base-Base interactions energy: -428.401 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.123 local terms energy: -160.665673 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -585.932655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.932655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.184618 (E_RNA) where: Base-Base interactions energy: -422.720 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.043 local terms energy: -163.421512 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -567.580458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.580458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.846022 (E_RNA) where: Base-Base interactions energy: -414.682 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.003 local terms energy: -153.160951 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -563.407406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.407406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.790322 (E_RNA) where: Base-Base interactions energy: -412.508 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.001 local terms energy: -151.280897 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -562.806093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.806093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.576969 (E_RNA) where: Base-Base interactions energy: -407.056 where: short stacking energy: -161.794 Base-Backbone interact. energy: -0.001 local terms energy: -156.519649 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -50.260 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: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -550.195998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.195998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.516244 (E_RNA) where: Base-Base interactions energy: -406.680 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.011 local terms energy: -143.825564 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -551.579447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.579447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.856272 (E_RNA) where: Base-Base interactions energy: -397.502 where: short stacking energy: -153.588 Base-Backbone interact. energy: -0.075 local terms energy: -154.278745 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -502.215676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.215676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.663113 (E_RNA) where: Base-Base interactions energy: -377.897 where: short stacking energy: -145.959 Base-Backbone interact. energy: 4.004 local terms energy: -128.769672 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -40.704 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: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -533.643332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.643332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.997424 (E_RNA) where: Base-Base interactions energy: -397.765 where: short stacking energy: -154.698 Base-Backbone interact. energy: -0.499 local terms energy: -135.734271 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -48.633 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: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -592.517497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.517497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.802581 (E_RNA) where: Base-Base interactions energy: -429.841 where: short stacking energy: -169.873 Base-Backbone interact. energy: -0.001 local terms energy: -162.960867 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -51.779 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: 422 Temperature: 0.950000 Total energy: -589.527104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.527104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.626239 (E_RNA) where: Base-Base interactions energy: -429.271 where: short stacking energy: -167.847 Base-Backbone interact. energy: -0.477 local terms energy: -159.878134 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -580.019667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.019667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.172546 (E_RNA) where: Base-Base interactions energy: -422.627 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.003 local terms energy: -157.542166 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -49.715 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: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -569.033204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.033204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.755422 (E_RNA) where: Base-Base interactions energy: -421.258 where: short stacking energy: -160.834 Base-Backbone interact. energy: -0.280 local terms energy: -150.053343 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -52.152 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -570.390927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.390927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.585835 (E_RNA) where: Base-Base interactions energy: -409.206 where: short stacking energy: -157.312 Base-Backbone interact. energy: -0.001 local terms energy: -161.379293 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -554.187501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.187501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.476534 (E_RNA) where: Base-Base interactions energy: -410.197 where: short stacking energy: -158.256 Base-Backbone interact. energy: -0.001 local terms energy: -144.278294 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -47.336 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: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -545.814305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.814305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.273700 (E_RNA) where: Base-Base interactions energy: -401.658 where: short stacking energy: -154.987 Base-Backbone interact. energy: -0.010 local terms energy: -144.605343 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -544.704918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.704918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.316915 (E_RNA) where: Base-Base interactions energy: -398.165 where: short stacking energy: -154.179 Base-Backbone interact. energy: -0.003 local terms energy: -147.149046 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -49.918 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: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -541.982248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.982248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.346764 (E_RNA) where: Base-Base interactions energy: -397.770 where: short stacking energy: -156.057 Base-Backbone interact. energy: -0.002 local terms energy: -144.574780 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -48.711 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: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -497.002307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.002307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.514631 (E_RNA) where: Base-Base interactions energy: -362.310 where: short stacking energy: -125.789 Base-Backbone interact. energy: -0.444 local terms energy: -134.760737 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -39.562 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: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -592.171490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.171490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.620009 (E_RNA) where: Base-Base interactions energy: -421.567 where: short stacking energy: -167.698 Base-Backbone interact. energy: -0.041 local terms energy: -171.012440 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -592.185972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.185972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.552803 (E_RNA) where: Base-Base interactions energy: -427.599 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.083 local terms energy: -164.870236 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -50.313 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: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -572.152964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.152964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.917730 (E_RNA) where: Base-Base interactions energy: -413.301 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.004 local terms energy: -159.612525 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -575.227641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.227641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.587392 (E_RNA) where: Base-Base interactions energy: -418.676 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.000 local terms energy: -156.911376 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -559.004584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.004584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.464553 (E_RNA) where: Base-Base interactions energy: -406.024 where: short stacking energy: -157.551 Base-Backbone interact. energy: -0.001 local terms energy: -153.439417 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -548.308981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.308981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.918877 (E_RNA) where: Base-Base interactions energy: -407.318 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.001 local terms energy: -141.600229 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -561.264369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.264369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.036346 (E_RNA) where: Base-Base interactions energy: -402.955 where: short stacking energy: -149.779 Base-Backbone interact. energy: -0.001 local terms energy: -159.080498 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -49.423 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: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -543.876586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.876586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.462250 (E_RNA) where: Base-Base interactions energy: -396.202 where: short stacking energy: -152.216 Base-Backbone interact. energy: -0.944 local terms energy: -149.678668 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.362 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -541.154249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.154249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.419611 (E_RNA) where: Base-Base interactions energy: -404.384 where: short stacking energy: -148.654 Base-Backbone interact. energy: -0.003 local terms energy: -137.032557 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -47.062 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: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -492.830955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.830955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.671265 (E_RNA) where: Base-Base interactions energy: -347.183 where: short stacking energy: -131.113 Base-Backbone interact. energy: 0.529 local terms energy: -147.017429 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -41.604 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: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -589.294340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.294340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.675086 (E_RNA) where: Base-Base interactions energy: -427.562 where: short stacking energy: -169.476 Base-Backbone interact. energy: -0.001 local terms energy: -162.112382 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -52.690 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -586.462400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.462400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.569538 (E_RNA) where: Base-Base interactions energy: -425.393 where: short stacking energy: -167.909 Base-Backbone interact. energy: -0.125 local terms energy: -161.051482 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -584.378290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.378290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.845866 (E_RNA) where: Base-Base interactions energy: -419.106 where: short stacking energy: -162.098 Base-Backbone interact. energy: -0.001 local terms energy: -165.739058 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -572.945643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.945643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.317014 (E_RNA) where: Base-Base interactions energy: -412.462 where: short stacking energy: -160.977 Base-Backbone interact. energy: -0.001 local terms energy: -160.854569 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -563.957601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.957601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.100888 (E_RNA) where: Base-Base interactions energy: -407.408 where: short stacking energy: -152.127 Base-Backbone interact. energy: -0.043 local terms energy: -156.650687 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -49.536 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: 424 Temperature: 1.150000 Total energy: -554.765046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.765046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.983846 (E_RNA) where: Base-Base interactions energy: -404.274 where: short stacking energy: -157.677 Base-Backbone interact. energy: -0.001 local terms energy: -151.632774 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -564.339966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.339966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.650836 (E_RNA) where: Base-Base interactions energy: -408.377 where: short stacking energy: -154.295 Base-Backbone interact. energy: -0.403 local terms energy: -155.871480 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -50.845 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: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -550.542228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.542228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.849833 (E_RNA) where: Base-Base interactions energy: -407.995 where: short stacking energy: -160.775 Base-Backbone interact. energy: -0.003 local terms energy: -142.852134 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -44.234 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: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -513.755430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.755430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.615016 (E_RNA) where: Base-Base interactions energy: -378.267 where: short stacking energy: -146.910 Base-Backbone interact. energy: 0.424 local terms energy: -136.771976 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -528.880532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.880532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.472529 (E_RNA) where: Base-Base interactions energy: -399.803 where: short stacking energy: -156.510 Base-Backbone interact. energy: -0.037 local terms energy: -129.632553 where: bonds (distance) C4'-P energy: -10.653 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -50.447 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: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -589.770787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.770787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.986736 (E_RNA) where: Base-Base interactions energy: -428.967 where: short stacking energy: -164.049 Base-Backbone interact. energy: -0.009 local terms energy: -161.010679 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -51.989 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: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -589.963938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.963938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.132867 (E_RNA) where: Base-Base interactions energy: -426.340 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.003 local terms energy: -163.790046 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -51.359 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: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -583.504514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.504514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.706168 (E_RNA) where: Base-Base interactions energy: -420.463 where: short stacking energy: -169.609 Base-Backbone interact. energy: -0.156 local terms energy: -163.087467 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -49.684 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: 425 Temperature: 1.050000 Total energy: -570.880754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.880754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.302785 (E_RNA) where: Base-Base interactions energy: -409.518 where: short stacking energy: -158.386 Base-Backbone interact. energy: -0.005 local terms energy: -161.780385 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -50.891 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: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -536.274396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.274396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.709997 (E_RNA) where: Base-Base interactions energy: -397.302 where: short stacking energy: -147.690 Base-Backbone interact. energy: -0.046 local terms energy: -139.361086 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -561.180732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.180732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.141495 (E_RNA) where: Base-Base interactions energy: -405.617 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.005 local terms energy: -156.519260 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -50.804 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: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -552.933378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.933378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.423180 (E_RNA) where: Base-Base interactions energy: -402.245 where: short stacking energy: -161.974 Base-Backbone interact. energy: -0.577 local terms energy: -150.997658 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -525.955987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.955987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.722975 (E_RNA) where: Base-Base interactions energy: -377.425 where: short stacking energy: -148.755 Base-Backbone interact. energy: -0.200 local terms energy: -149.097818 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -552.230772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.230772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.820434 (E_RNA) where: Base-Base interactions energy: -404.448 where: short stacking energy: -158.499 Base-Backbone interact. energy: -0.003 local terms energy: -148.369863 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -49.739 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: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -533.776872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.776872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.819165 (E_RNA) where: Base-Base interactions energy: -382.984 where: short stacking energy: -142.173 Base-Backbone interact. energy: -0.101 local terms energy: -151.734422 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -593.267710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.267710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.603905 (E_RNA) where: Base-Base interactions energy: -429.096 where: short stacking energy: -172.058 Base-Backbone interact. energy: -0.001 local terms energy: -164.506460 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -596.754643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.754643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.000994 (E_RNA) where: Base-Base interactions energy: -419.491 where: short stacking energy: -165.954 Base-Backbone interact. energy: -0.001 local terms energy: -177.509842 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -582.936053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.936053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.157369 (E_RNA) where: Base-Base interactions energy: -427.047 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.001 local terms energy: -156.109540 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -48.937 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: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -571.461288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.461288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.606275 (E_RNA) where: Base-Base interactions energy: -406.541 where: short stacking energy: -157.802 Base-Backbone interact. energy: -0.001 local terms energy: -165.064525 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -565.481613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.481613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.904346 (E_RNA) where: Base-Base interactions energy: -402.563 where: short stacking energy: -158.585 Base-Backbone interact. energy: -0.001 local terms energy: -163.340377 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -48.915 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: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -528.175804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.175804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.460251 (E_RNA) where: Base-Base interactions energy: -389.529 where: short stacking energy: -146.645 Base-Backbone interact. energy: -0.300 local terms energy: -138.630775 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -46.667 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: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -540.373067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.373067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.503493 (E_RNA) where: Base-Base interactions energy: -393.845 where: short stacking energy: -143.223 Base-Backbone interact. energy: 1.214 local terms energy: -147.872389 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -42.437 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -529.135553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.135553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.726262 (E_RNA) where: Base-Base interactions energy: -396.878 where: short stacking energy: -153.701 Base-Backbone interact. energy: -0.006 local terms energy: -133.541173 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -537.882411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.882411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.372997 (E_RNA) where: Base-Base interactions energy: -393.481 where: short stacking energy: -150.552 Base-Backbone interact. energy: -0.148 local terms energy: -145.744651 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -49.089 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: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -530.688587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.688587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.165626 (E_RNA) where: Base-Base interactions energy: -393.120 where: short stacking energy: -143.443 Base-Backbone interact. energy: -0.212 local terms energy: -137.833143 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -47.760 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: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -592.993572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.993572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.763869 (E_RNA) where: Base-Base interactions energy: -425.595 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.000 local terms energy: -168.168980 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -586.912915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.912915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.189779 (E_RNA) where: Base-Base interactions energy: -419.185 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.003 local terms energy: -168.001860 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -579.372785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.372785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.908863 (E_RNA) where: Base-Base interactions energy: -417.971 where: short stacking energy: -160.314 Base-Backbone interact. energy: -0.004 local terms energy: -161.934456 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -50.699 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: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -579.346579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.346579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.467368 (E_RNA) where: Base-Base interactions energy: -416.540 where: short stacking energy: -161.785 Base-Backbone interact. energy: -0.002 local terms energy: -162.925768 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -569.710727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.710727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.153385 (E_RNA) where: Base-Base interactions energy: -415.315 where: short stacking energy: -163.848 Base-Backbone interact. energy: -0.042 local terms energy: -154.796881 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -50.052 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: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -544.724668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.724668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.921392 (E_RNA) where: Base-Base interactions energy: -408.634 where: short stacking energy: -150.536 Base-Backbone interact. energy: -0.018 local terms energy: -136.269043 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -519.110718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.110718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.464859 (E_RNA) where: Base-Base interactions energy: -396.562 where: short stacking energy: -145.368 Base-Backbone interact. energy: -0.228 local terms energy: -122.674418 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -538.633567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.633567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.119105 (E_RNA) where: Base-Base interactions energy: -388.429 where: short stacking energy: -148.431 Base-Backbone interact. energy: -0.319 local terms energy: -150.370691 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -48.139 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: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -523.429401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.429401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.643037 (E_RNA) where: Base-Base interactions energy: -391.726 where: short stacking energy: -145.668 Base-Backbone interact. energy: -0.020 local terms energy: -133.595015 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -527.308536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.308536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.750785 (E_RNA) where: Base-Base interactions energy: -386.547 where: short stacking energy: -146.822 Base-Backbone interact. energy: -0.241 local terms energy: -142.713787 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.751 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -591.627817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.627817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.745369 (E_RNA) where: Base-Base interactions energy: -426.481 where: short stacking energy: -166.688 Base-Backbone interact. energy: -0.001 local terms energy: -165.263582 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -599.885865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.885865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.915764 (E_RNA) where: Base-Base interactions energy: -433.799 where: short stacking energy: -168.282 Base-Backbone interact. energy: -0.001 local terms energy: -166.116341 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -51.674 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: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -586.113725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.113725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.469163 (E_RNA) where: Base-Base interactions energy: -422.568 where: short stacking energy: -166.388 Base-Backbone interact. energy: -0.165 local terms energy: -163.735519 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -573.116543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.116543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.400554 (E_RNA) where: Base-Base interactions energy: -410.033 where: short stacking energy: -150.862 Base-Backbone interact. energy: -0.001 local terms energy: -163.367035 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -47.965 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: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -547.696738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.696738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.984851 (E_RNA) where: Base-Base interactions energy: -404.663 where: short stacking energy: -153.251 Base-Backbone interact. energy: 0.887 local terms energy: -144.208506 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -44.880 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -564.323343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.323343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.612475 (E_RNA) where: Base-Base interactions energy: -416.843 where: short stacking energy: -161.567 Base-Backbone interact. energy: -0.004 local terms energy: -147.765200 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -50.376 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: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -555.482893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.482893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.684273 (E_RNA) where: Base-Base interactions energy: -396.267 where: short stacking energy: -152.938 Base-Backbone interact. energy: -0.122 local terms energy: -159.294944 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -516.013633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.013633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.874611 (E_RNA) where: Base-Base interactions energy: -385.909 where: short stacking energy: -142.424 Base-Backbone interact. energy: -0.034 local terms energy: -130.931578 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -540.103715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.103715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.992440 (E_RNA) where: Base-Base interactions energy: -400.390 where: short stacking energy: -154.338 Base-Backbone interact. energy: -0.002 local terms energy: -140.600668 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -536.947907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.947907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.392667 (E_RNA) where: Base-Base interactions energy: -400.725 where: short stacking energy: -153.687 Base-Backbone interact. energy: 0.011 local terms energy: -138.306040 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -591.496803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.496803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.983923 (E_RNA) where: Base-Base interactions energy: -423.167 where: short stacking energy: -164.687 Base-Backbone interact. energy: -0.000 local terms energy: -168.816785 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -49.088 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: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -595.275973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.275973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.598793 (E_RNA) where: Base-Base interactions energy: -424.908 where: short stacking energy: -172.184 Base-Backbone interact. energy: -0.001 local terms energy: -170.689810 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -595.557374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.557374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.894082 (E_RNA) where: Base-Base interactions energy: -427.658 where: short stacking energy: -167.168 Base-Backbone interact. energy: -0.002 local terms energy: -168.234146 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -550.781626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.781626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.304240 (E_RNA) where: Base-Base interactions energy: -404.429 where: short stacking energy: -154.903 Base-Backbone interact. energy: -0.212 local terms energy: -146.664030 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -568.080411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.080411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.273178 (E_RNA) where: Base-Base interactions energy: -410.352 where: short stacking energy: -158.294 Base-Backbone interact. energy: -0.603 local terms energy: -157.318523 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -550.726844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.726844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.175664 (E_RNA) where: Base-Base interactions energy: -401.769 where: short stacking energy: -153.543 Base-Backbone interact. energy: -0.005 local terms energy: -149.401238 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -546.999578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.999578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.497134 (E_RNA) where: Base-Base interactions energy: -396.771 where: short stacking energy: -154.084 Base-Backbone interact. energy: -0.296 local terms energy: -150.430138 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -533.274897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.274897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.368066 (E_RNA) where: Base-Base interactions energy: -387.707 where: short stacking energy: -147.774 Base-Backbone interact. energy: -0.004 local terms energy: -147.001893 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -500.919246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.919246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.250770 (E_RNA) where: Base-Base interactions energy: -368.534 where: short stacking energy: -136.659 Base-Backbone interact. energy: -0.038 local terms energy: -133.678978 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -526.930947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.930947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.360594 (E_RNA) where: Base-Base interactions energy: -389.298 where: short stacking energy: -144.739 Base-Backbone interact. energy: -0.333 local terms energy: -139.011013 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -592.412330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.412330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.887005 (E_RNA) where: Base-Base interactions energy: -429.055 where: short stacking energy: -170.555 Base-Backbone interact. energy: -0.294 local terms energy: -163.538020 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -52.509 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -586.034803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.034803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.279570 (E_RNA) where: Base-Base interactions energy: -425.777 where: short stacking energy: -168.349 Base-Backbone interact. energy: -0.005 local terms energy: -160.497033 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -581.483903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.483903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.564405 (E_RNA) where: Base-Base interactions energy: -417.674 where: short stacking energy: -160.058 Base-Backbone interact. energy: -0.001 local terms energy: -163.889428 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -572.874032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.874032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.912830 (E_RNA) where: Base-Base interactions energy: -422.050 where: short stacking energy: -160.954 Base-Backbone interact. energy: -0.010 local terms energy: -150.853033 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -51.042 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: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -564.408017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.408017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.923713 (E_RNA) where: Base-Base interactions energy: -416.746 where: short stacking energy: -163.611 Base-Backbone interact. energy: -0.003 local terms energy: -148.411904 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -556.329865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.329865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.822964 (E_RNA) where: Base-Base interactions energy: -400.279 where: short stacking energy: -149.437 Base-Backbone interact. energy: -0.000 local terms energy: -156.544095 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -542.092009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.092009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.300859 (E_RNA) where: Base-Base interactions energy: -407.457 where: short stacking energy: -156.058 Base-Backbone interact. energy: -0.044 local terms energy: -134.800325 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -521.808715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.808715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.287770 (E_RNA) where: Base-Base interactions energy: -381.788 where: short stacking energy: -144.098 Base-Backbone interact. energy: -0.066 local terms energy: -140.433782 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -529.968581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.968581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.914985 (E_RNA) where: Base-Base interactions energy: -398.186 where: short stacking energy: -157.447 Base-Backbone interact. energy: -0.010 local terms energy: -133.043856 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -480.081323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.081323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.718251 (E_RNA) where: Base-Base interactions energy: -349.106 where: short stacking energy: -135.548 Base-Backbone interact. energy: 1.397 local terms energy: -136.008561 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -594.794823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.794823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.172048 (E_RNA) where: Base-Base interactions energy: -428.887 where: short stacking energy: -168.024 Base-Backbone interact. energy: -0.280 local terms energy: -166.005492 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -52.807 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -585.937517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.937517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.161692 (E_RNA) where: Base-Base interactions energy: -420.348 where: short stacking energy: -167.925 Base-Backbone interact. energy: -0.001 local terms energy: -165.813025 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -52.512 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: 431 Temperature: 1.000000 Total energy: -584.686797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.686797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.812855 (E_RNA) where: Base-Base interactions energy: -422.730 where: short stacking energy: -164.113 Base-Backbone interact. energy: -0.023 local terms energy: -162.059371 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -578.489222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.489222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.661490 (E_RNA) where: Base-Base interactions energy: -420.232 where: short stacking energy: -163.963 Base-Backbone interact. energy: 0.026 local terms energy: -158.455002 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -566.598155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.598155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.016374 (E_RNA) where: Base-Base interactions energy: -419.206 where: short stacking energy: -165.965 Base-Backbone interact. energy: -0.084 local terms energy: -148.096222 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -566.153309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.153309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.214250 (E_RNA) where: Base-Base interactions energy: -404.855 where: short stacking energy: -156.448 Base-Backbone interact. energy: -0.001 local terms energy: -161.358466 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -51.459 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: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -546.342795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.342795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.691482 (E_RNA) where: Base-Base interactions energy: -392.222 where: short stacking energy: -143.836 Base-Backbone interact. energy: -0.152 local terms energy: -154.317601 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -525.643028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.643028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.902216 (E_RNA) where: Base-Base interactions energy: -386.216 where: short stacking energy: -145.149 Base-Backbone interact. energy: -0.001 local terms energy: -141.359651 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -519.114017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.114017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.321476 (E_RNA) where: Base-Base interactions energy: -379.209 where: short stacking energy: -144.856 Base-Backbone interact. energy: -0.283 local terms energy: -140.829042 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -481.952937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.952937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.050120 (E_RNA) where: Base-Base interactions energy: -346.207 where: short stacking energy: -130.040 Base-Backbone interact. energy: 1.437 local terms energy: -140.280475 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -586.988463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.988463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.137117 (E_RNA) where: Base-Base interactions energy: -417.191 where: short stacking energy: -157.701 Base-Backbone interact. energy: -0.165 local terms energy: -169.781659 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -585.758617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.758617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.777201 (E_RNA) where: Base-Base interactions energy: -428.808 where: short stacking energy: -167.591 Base-Backbone interact. energy: -0.001 local terms energy: -156.968339 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -47.953 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: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -577.670463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.670463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.238397 (E_RNA) where: Base-Base interactions energy: -421.498 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.006 local terms energy: -156.734395 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -53.636 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: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -578.496390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.496390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.851898 (E_RNA) where: Base-Base interactions energy: -414.424 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.042 local terms energy: -164.386218 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -555.990728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.990728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.165235 (E_RNA) where: Base-Base interactions energy: -409.199 where: short stacking energy: -154.611 Base-Backbone interact. energy: -0.001 local terms energy: -146.965129 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -49.703 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: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -561.456858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.456858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.051768 (E_RNA) where: Base-Base interactions energy: -411.518 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.004 local terms energy: -150.529349 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -558.142922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.142922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.436187 (E_RNA) where: Base-Base interactions energy: -408.620 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.000 local terms energy: -149.815299 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -50.282 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: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -540.196503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.196503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.838318 (E_RNA) where: Base-Base interactions energy: -401.435 where: short stacking energy: -149.289 Base-Backbone interact. energy: -0.003 local terms energy: -140.174952 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -518.989746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.989746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.807811 (E_RNA) where: Base-Base interactions energy: -384.906 where: short stacking energy: -147.785 Base-Backbone interact. energy: -0.001 local terms energy: -134.901537 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -43.972 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -475.478397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.478397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.040079 (E_RNA) where: Base-Base interactions energy: -362.714 where: short stacking energy: -133.157 Base-Backbone interact. energy: 0.010 local terms energy: -114.335848 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -591.783758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.783758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.833210 (E_RNA) where: Base-Base interactions energy: -423.558 where: short stacking energy: -163.935 Base-Backbone interact. energy: -0.002 local terms energy: -168.273713 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -46.986 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: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -585.764957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.764957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.004299 (E_RNA) where: Base-Base interactions energy: -429.581 where: short stacking energy: -167.086 Base-Backbone interact. energy: -0.001 local terms energy: -156.422623 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -577.339458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.339458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.690233 (E_RNA) where: Base-Base interactions energy: -425.520 where: short stacking energy: -167.155 Base-Backbone interact. energy: -0.001 local terms energy: -152.168887 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -51.399 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: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -564.636769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.636769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.714790 (E_RNA) where: Base-Base interactions energy: -416.036 where: short stacking energy: -150.323 Base-Backbone interact. energy: -0.016 local terms energy: -148.663131 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -573.460359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.460359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.898172 (E_RNA) where: Base-Base interactions energy: -418.953 where: short stacking energy: -166.421 Base-Backbone interact. energy: -0.446 local terms energy: -154.499171 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -568.730182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.730182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.110525 (E_RNA) where: Base-Base interactions energy: -412.960 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.001 local terms energy: -156.149884 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -551.925684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.925684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.067559 (E_RNA) where: Base-Base interactions energy: -410.080 where: short stacking energy: -155.041 Base-Backbone interact. energy: -0.005 local terms energy: -141.982531 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -48.052 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: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -542.866693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.866693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.429353 (E_RNA) where: Base-Base interactions energy: -401.325 where: short stacking energy: -156.411 Base-Backbone interact. energy: -0.021 local terms energy: -142.277440 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -546.652000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.652000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.820336 (E_RNA) where: Base-Base interactions energy: -399.886 where: short stacking energy: -156.247 Base-Backbone interact. energy: -0.071 local terms energy: -146.863158 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -467.405821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.405821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.977946 (E_RNA) where: Base-Base interactions energy: -345.250 where: short stacking energy: -126.329 Base-Backbone interact. energy: -0.055 local terms energy: -124.672563 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -588.462918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.462918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.833052 (E_RNA) where: Base-Base interactions energy: -420.836 where: short stacking energy: -162.760 Base-Backbone interact. energy: -0.001 local terms energy: -167.995867 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -585.849482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.849482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.228918 (E_RNA) where: Base-Base interactions energy: -419.542 where: short stacking energy: -161.566 Base-Backbone interact. energy: -0.638 local terms energy: -166.049677 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -576.548039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.548039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.767528 (E_RNA) where: Base-Base interactions energy: -423.281 where: short stacking energy: -165.119 Base-Backbone interact. energy: 0.331 local terms energy: -153.817357 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -50.954 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: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -566.104297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.104297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.384102 (E_RNA) where: Base-Base interactions energy: -408.778 where: short stacking energy: -155.476 Base-Backbone interact. energy: -0.575 local terms energy: -157.030994 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -571.596282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.596282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.870349 (E_RNA) where: Base-Base interactions energy: -411.992 where: short stacking energy: -156.115 Base-Backbone interact. energy: -0.003 local terms energy: -159.875633 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -49.076 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: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -570.617691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.617691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.825755 (E_RNA) where: Base-Base interactions energy: -414.009 where: short stacking energy: -164.371 Base-Backbone interact. energy: -0.014 local terms energy: -156.802660 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -50.484 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: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -559.038541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.038541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.539182 (E_RNA) where: Base-Base interactions energy: -411.060 where: short stacking energy: -166.779 Base-Backbone interact. energy: -0.002 local terms energy: -148.477877 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -52.237 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: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -533.202099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.202099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.952656 (E_RNA) where: Base-Base interactions energy: -406.820 where: short stacking energy: -158.661 Base-Backbone interact. energy: -0.003 local terms energy: -127.129945 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -9.123 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -48.665 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: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -547.611960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.611960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.153776 (E_RNA) where: Base-Base interactions energy: -409.457 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.122 local terms energy: -138.575358 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -471.849147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.849147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.430148 (E_RNA) where: Base-Base interactions energy: -361.754 where: short stacking energy: -139.296 Base-Backbone interact. energy: -0.092 local terms energy: -112.584534 where: bonds (distance) C4'-P energy: -12.487 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -590.209476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.209476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.414758 (E_RNA) where: Base-Base interactions energy: -423.334 where: short stacking energy: -163.514 Base-Backbone interact. energy: -0.003 local terms energy: -167.078138 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -579.311728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.311728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.716240 (E_RNA) where: Base-Base interactions energy: -420.495 where: short stacking energy: -160.722 Base-Backbone interact. energy: -0.000 local terms energy: -159.220805 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -579.493967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.493967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.979943 (E_RNA) where: Base-Base interactions energy: -421.798 where: short stacking energy: -166.590 Base-Backbone interact. energy: -0.002 local terms energy: -158.179459 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -579.494252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.494252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.599464 (E_RNA) where: Base-Base interactions energy: -419.362 where: short stacking energy: -164.239 Base-Backbone interact. energy: -0.001 local terms energy: -160.236421 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -49.135 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: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -553.597894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.597894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.081850 (E_RNA) where: Base-Base interactions energy: -403.797 where: short stacking energy: -152.337 Base-Backbone interact. energy: -0.211 local terms energy: -150.073663 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -49.965 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: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -557.923792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.923792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.365702 (E_RNA) where: Base-Base interactions energy: -404.323 where: short stacking energy: -157.907 Base-Backbone interact. energy: -0.001 local terms energy: -154.042092 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -49.583 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: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -548.174339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.174339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.974082 (E_RNA) where: Base-Base interactions energy: -404.255 where: short stacking energy: -157.472 Base-Backbone interact. energy: -0.003 local terms energy: -144.716096 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -553.108966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.108966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.361276 (E_RNA) where: Base-Base interactions energy: -410.139 where: short stacking energy: -154.315 Base-Backbone interact. energy: -0.212 local terms energy: -143.009521 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -50.299 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: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -520.434495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.434495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.819182 (E_RNA) where: Base-Base interactions energy: -383.916 where: short stacking energy: -146.785 Base-Backbone interact. energy: -0.030 local terms energy: -137.873060 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -453.248744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.248744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.468043 (E_RNA) where: Base-Base interactions energy: -343.129 where: short stacking energy: -127.111 Base-Backbone interact. energy: 6.720 local terms energy: -119.059640 where: bonds (distance) C4'-P energy: -12.096 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -589.908715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.908715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.134600 (E_RNA) where: Base-Base interactions energy: -426.702 where: short stacking energy: -168.351 Base-Backbone interact. energy: -0.000 local terms energy: -163.432731 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -50.848 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: 436 Temperature: 0.950000 Total energy: -581.949367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.949367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.023694 (E_RNA) where: Base-Base interactions energy: -429.972 where: short stacking energy: -162.960 Base-Backbone interact. energy: -0.004 local terms energy: -152.047047 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -567.504001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.504001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.778260 (E_RNA) where: Base-Base interactions energy: -411.946 where: short stacking energy: -159.013 Base-Backbone interact. energy: -0.023 local terms energy: -155.809209 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -567.075882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.075882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.256262 (E_RNA) where: Base-Base interactions energy: -416.607 where: short stacking energy: -160.242 Base-Backbone interact. energy: -0.041 local terms energy: -150.607472 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -49.907 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: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -567.030335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.030335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.225194 (E_RNA) where: Base-Base interactions energy: -414.307 where: short stacking energy: -159.393 Base-Backbone interact. energy: -0.158 local terms energy: -152.759303 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -553.660320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.660320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.888646 (E_RNA) where: Base-Base interactions energy: -403.558 where: short stacking energy: -153.360 Base-Backbone interact. energy: -0.000 local terms energy: -150.330159 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -550.978350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.978350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.993675 (E_RNA) where: Base-Base interactions energy: -395.694 where: short stacking energy: -151.489 Base-Backbone interact. energy: -0.019 local terms energy: -156.280907 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -536.279913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.279913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.857277 (E_RNA) where: Base-Base interactions energy: -394.079 where: short stacking energy: -148.042 Base-Backbone interact. energy: -0.174 local terms energy: -142.603795 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -538.766972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.766972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.190019 (E_RNA) where: Base-Base interactions energy: -398.717 where: short stacking energy: -157.244 Base-Backbone interact. energy: -0.007 local terms energy: -141.242842 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -438.087150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.087150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.743973 (E_RNA) where: Base-Base interactions energy: -312.051 where: short stacking energy: -110.896 Base-Backbone interact. energy: 0.591 local terms energy: -135.283715 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: 8.657 (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: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -596.328995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.328995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.600793 (E_RNA) where: Base-Base interactions energy: -426.443 where: short stacking energy: -169.497 Base-Backbone interact. energy: -0.001 local terms energy: -170.249522 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -587.859783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.859783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.057169 (E_RNA) where: Base-Base interactions energy: -424.764 where: short stacking energy: -166.676 Base-Backbone interact. energy: -0.002 local terms energy: -163.291086 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -566.978595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.978595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.390872 (E_RNA) where: Base-Base interactions energy: -407.075 where: short stacking energy: -160.287 Base-Backbone interact. energy: -0.007 local terms energy: -160.308634 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -558.755177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.755177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.152896 (E_RNA) where: Base-Base interactions energy: -412.111 where: short stacking energy: -156.986 Base-Backbone interact. energy: -0.007 local terms energy: -147.035151 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -49.824 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: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -566.161497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.161497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.249261 (E_RNA) where: Base-Base interactions energy: -405.870 where: short stacking energy: -157.640 Base-Backbone interact. energy: -0.007 local terms energy: -160.373035 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -558.653088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.653088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.235330 (E_RNA) where: Base-Base interactions energy: -402.387 where: short stacking energy: -156.271 Base-Backbone interact. energy: -0.000 local terms energy: -156.847745 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -555.144011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.144011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.670133 (E_RNA) where: Base-Base interactions energy: -411.376 where: short stacking energy: -157.791 Base-Backbone interact. energy: -0.013 local terms energy: -144.280928 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -51.325 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: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -536.681521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.681521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.099396 (E_RNA) where: Base-Base interactions energy: -392.744 where: short stacking energy: -144.882 Base-Backbone interact. energy: -0.007 local terms energy: -145.559489 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -537.146740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.146740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.498896 (E_RNA) where: Base-Base interactions energy: -410.176 where: short stacking energy: -161.931 Base-Backbone interact. energy: -0.300 local terms energy: -127.022578 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -441.358525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.358525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.571840 (E_RNA) where: Base-Base interactions energy: -334.159 where: short stacking energy: -129.162 Base-Backbone interact. energy: -0.125 local terms energy: -112.287848 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -593.376665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.376665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.534119 (E_RNA) where: Base-Base interactions energy: -423.982 where: short stacking energy: -163.202 Base-Backbone interact. energy: -0.013 local terms energy: -169.538745 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -52.106 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -586.631610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.631610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.957422 (E_RNA) where: Base-Base interactions energy: -426.597 where: short stacking energy: -167.699 Base-Backbone interact. energy: -0.000 local terms energy: -160.360344 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -51.435 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: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -577.563661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.563661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.777242 (E_RNA) where: Base-Base interactions energy: -417.235 where: short stacking energy: -156.263 Base-Backbone interact. energy: -0.004 local terms energy: -160.538555 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -50.502 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: 438 Temperature: 1.050000 Total energy: -562.645979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.645979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.875285 (E_RNA) where: Base-Base interactions energy: -416.648 where: short stacking energy: -161.034 Base-Backbone interact. energy: -0.020 local terms energy: -146.207845 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -565.077881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.077881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.433006 (E_RNA) where: Base-Base interactions energy: -407.235 where: short stacking energy: -155.453 Base-Backbone interact. energy: 0.021 local terms energy: -158.218962 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -50.263 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: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -570.720181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.720181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.214357 (E_RNA) where: Base-Base interactions energy: -411.657 where: short stacking energy: -162.027 Base-Backbone interact. energy: -0.000 local terms energy: -159.557237 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -548.230144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.230144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.588495 (E_RNA) where: Base-Base interactions energy: -395.904 where: short stacking energy: -153.242 Base-Backbone interact. energy: -0.000 local terms energy: -152.684117 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -50.731 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: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -533.881096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.881096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.158467 (E_RNA) where: Base-Base interactions energy: -400.473 where: short stacking energy: -153.204 Base-Backbone interact. energy: -0.003 local terms energy: -135.188567 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -45.140 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -434.910901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.910901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.293200 (E_RNA) where: Base-Base interactions energy: -326.637 where: short stacking energy: -119.452 Base-Backbone interact. energy: -0.056 local terms energy: -113.601092 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -527.005223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.005223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.430323 (E_RNA) where: Base-Base interactions energy: -398.418 where: short stacking energy: -155.895 Base-Backbone interact. energy: -0.003 local terms energy: -131.308691 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.299 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -598.439877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.439877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.695751 (E_RNA) where: Base-Base interactions energy: -429.589 where: short stacking energy: -165.264 Base-Backbone interact. energy: -0.001 local terms energy: -169.106354 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -585.839634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.839634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.024908 (E_RNA) where: Base-Base interactions energy: -429.114 where: short stacking energy: -168.822 Base-Backbone interact. energy: -0.001 local terms energy: -156.910489 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -587.277964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.277964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.474662 (E_RNA) where: Base-Base interactions energy: -424.573 where: short stacking energy: -163.318 Base-Backbone interact. energy: -0.002 local terms energy: -163.541781 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -573.862624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.862624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.181903 (E_RNA) where: Base-Base interactions energy: -411.691 where: short stacking energy: -156.794 Base-Backbone interact. energy: -0.006 local terms energy: -162.484935 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -51.697 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: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -566.508044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.508044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.423007 (E_RNA) where: Base-Base interactions energy: -409.571 where: short stacking energy: -162.112 Base-Backbone interact. energy: -0.001 local terms energy: -157.851045 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -558.788374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.788374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.341895 (E_RNA) where: Base-Base interactions energy: -403.834 where: short stacking energy: -155.618 Base-Backbone interact. energy: -0.003 local terms energy: -155.505026 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -551.986253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.986253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.287480 (E_RNA) where: Base-Base interactions energy: -411.315 where: short stacking energy: -156.717 Base-Backbone interact. energy: -0.001 local terms energy: -140.971925 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -49.690 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: 439 Temperature: 1.250000 Total energy: -462.428592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.428592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.308479 (E_RNA) where: Base-Base interactions energy: -343.783 where: short stacking energy: -127.629 Base-Backbone interact. energy: 0.238 local terms energy: -123.763702 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 4.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -508.592022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.592022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.117001 (E_RNA) where: Base-Base interactions energy: -379.876 where: short stacking energy: -146.023 Base-Backbone interact. energy: -0.040 local terms energy: -133.638078 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.437 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -526.785501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.785501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.205262 (E_RNA) where: Base-Base interactions energy: -392.810 where: short stacking energy: -150.794 Base-Backbone interact. energy: -0.015 local terms energy: -134.611202 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -592.732879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.732879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.997612 (E_RNA) where: Base-Base interactions energy: -429.555 where: short stacking energy: -168.543 Base-Backbone interact. energy: -0.001 local terms energy: -163.442028 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -52.067 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -586.223936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.223936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.490518 (E_RNA) where: Base-Base interactions energy: -423.561 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.001 local terms energy: -162.928661 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -49.729 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: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -578.319854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.319854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.667320 (E_RNA) where: Base-Base interactions energy: -416.631 where: short stacking energy: -163.551 Base-Backbone interact. energy: -0.137 local terms energy: -161.899826 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -51.681 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: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -571.021977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.021977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.194950 (E_RNA) where: Base-Base interactions energy: -415.401 where: short stacking energy: -162.172 Base-Backbone interact. energy: -0.007 local terms energy: -155.787270 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -49.153 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: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -572.179105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.179105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.736734 (E_RNA) where: Base-Base interactions energy: -418.318 where: short stacking energy: -164.002 Base-Backbone interact. energy: -0.042 local terms energy: -154.376020 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -49.923 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: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -549.010319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.010319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.498561 (E_RNA) where: Base-Base interactions energy: -399.204 where: short stacking energy: -150.973 Base-Backbone interact. energy: -0.001 local terms energy: -150.293434 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -549.522421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.522421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.834551 (E_RNA) where: Base-Base interactions energy: -394.768 where: short stacking energy: -147.516 Base-Backbone interact. energy: 1.010 local terms energy: -156.076849 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -474.817796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.817796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.180357 (E_RNA) where: Base-Base interactions energy: -358.985 where: short stacking energy: -133.868 Base-Backbone interact. energy: 0.223 local terms energy: -117.418426 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -520.160416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.160416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.717365 (E_RNA) where: Base-Base interactions energy: -382.410 where: short stacking energy: -144.450 Base-Backbone interact. energy: -0.040 local terms energy: -140.515227 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.248 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -519.468410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.468410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.759606 (E_RNA) where: Base-Base interactions energy: -382.323 where: short stacking energy: -145.399 Base-Backbone interact. energy: -0.008 local terms energy: -137.428856 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -46.066 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: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -587.234013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.234013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.367170 (E_RNA) where: Base-Base interactions energy: -427.247 where: short stacking energy: -165.506 Base-Backbone interact. energy: -0.001 local terms energy: -160.119592 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -51.467 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: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -590.491528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.491528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.858152 (E_RNA) where: Base-Base interactions energy: -418.702 where: short stacking energy: -160.555 Base-Backbone interact. energy: -0.006 local terms energy: -172.150680 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -52.609 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: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -569.151702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.151702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.525835 (E_RNA) where: Base-Base interactions energy: -411.932 where: short stacking energy: -166.168 Base-Backbone interact. energy: -0.001 local terms energy: -157.592682 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -573.311570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.311570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.626137 (E_RNA) where: Base-Base interactions energy: -418.832 where: short stacking energy: -161.369 Base-Backbone interact. energy: -0.001 local terms energy: -154.792944 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -52.326 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -571.305462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.305462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.489444 (E_RNA) where: Base-Base interactions energy: -406.231 where: short stacking energy: -155.306 Base-Backbone interact. energy: -0.003 local terms energy: -165.255379 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -554.888698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.888698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.281626 (E_RNA) where: Base-Base interactions energy: -412.304 where: short stacking energy: -158.846 Base-Backbone interact. energy: -0.004 local terms energy: -142.973640 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -540.749714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.749714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.107838 (E_RNA) where: Base-Base interactions energy: -399.545 where: short stacking energy: -156.088 Base-Backbone interact. energy: -0.001 local terms energy: -141.561805 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -45.066 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: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -526.461147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.461147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.992374 (E_RNA) where: Base-Base interactions energy: -387.219 where: short stacking energy: -141.465 Base-Backbone interact. energy: -1.316 local terms energy: -139.061645 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -469.837182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.837182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.980396 (E_RNA) where: Base-Base interactions energy: -341.225 where: short stacking energy: -135.039 Base-Backbone interact. energy: -0.008 local terms energy: -130.747874 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -529.909392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.909392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.348489 (E_RNA) where: Base-Base interactions energy: -386.798 where: short stacking energy: -144.603 Base-Backbone interact. energy: 0.197 local terms energy: -143.747790 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -49.491 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: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -586.110382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.110382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.439258 (E_RNA) where: Base-Base interactions energy: -428.003 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.160 local terms energy: -158.276012 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -50.908 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: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -594.799900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.799900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.970219 (E_RNA) where: Base-Base interactions energy: -423.178 where: short stacking energy: -166.228 Base-Backbone interact. energy: -0.002 local terms energy: -171.790762 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -585.521854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.521854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.968916 (E_RNA) where: Base-Base interactions energy: -422.426 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.000 local terms energy: -163.542454 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -572.190149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.190149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.067261 (E_RNA) where: Base-Base interactions energy: -417.651 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.122 local terms energy: -155.294496 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -48.535 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: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -564.524460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.524460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.650960 (E_RNA) where: Base-Base interactions energy: -413.502 where: short stacking energy: -160.015 Base-Backbone interact. energy: -0.416 local terms energy: -150.733353 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -47.711 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: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -566.237022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.237022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.573376 (E_RNA) where: Base-Base interactions energy: -411.134 where: short stacking energy: -159.056 Base-Backbone interact. energy: -0.123 local terms energy: -155.316231 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -550.794841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.794841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.048916 (E_RNA) where: Base-Base interactions energy: -400.999 where: short stacking energy: -153.788 Base-Backbone interact. energy: -0.002 local terms energy: -150.048702 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -528.284153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.284153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.025880 (E_RNA) where: Base-Base interactions energy: -397.230 where: short stacking energy: -152.316 Base-Backbone interact. energy: 0.289 local terms energy: -132.084930 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -11.046 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -532.460148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.460148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.861614 (E_RNA) where: Base-Base interactions energy: -388.326 where: short stacking energy: -149.951 Base-Backbone interact. energy: 2.128 local terms energy: -146.663543 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -47.156 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: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -517.271952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.271952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.743765 (E_RNA) where: Base-Base interactions energy: -383.593 where: short stacking energy: -147.732 Base-Backbone interact. energy: -0.123 local terms energy: -134.027703 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -45.092 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: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -589.540761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.540761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.956668 (E_RNA) where: Base-Base interactions energy: -422.747 where: short stacking energy: -163.775 Base-Backbone interact. energy: -0.001 local terms energy: -167.208695 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -575.016215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.016215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.087524 (E_RNA) where: Base-Base interactions energy: -423.686 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.013 local terms energy: -151.388202 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -50.067 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: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -569.722967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.722967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.095793 (E_RNA) where: Base-Base interactions energy: -409.812 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.002 local terms energy: -160.282358 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -50.154 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: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -574.378535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.378535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.761461 (E_RNA) where: Base-Base interactions energy: -418.656 where: short stacking energy: -163.362 Base-Backbone interact. energy: -0.002 local terms energy: -156.104227 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -565.240211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.240211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.358614 (E_RNA) where: Base-Base interactions energy: -407.937 where: short stacking energy: -160.289 Base-Backbone interact. energy: -0.011 local terms energy: -157.409850 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -564.189317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.189317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.523145 (E_RNA) where: Base-Base interactions energy: -412.206 where: short stacking energy: -157.101 Base-Backbone interact. energy: -0.000 local terms energy: -152.316361 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -48.387 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: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -528.778516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.778516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.216314 (E_RNA) where: Base-Base interactions energy: -389.121 where: short stacking energy: -146.205 Base-Backbone interact. energy: 0.930 local terms energy: -141.025415 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -541.732987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.732987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.964610 (E_RNA) where: Base-Base interactions energy: -398.943 where: short stacking energy: -147.809 Base-Backbone interact. energy: -0.038 local terms energy: -145.337620 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.354 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -542.374447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.374447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.683476 (E_RNA) where: Base-Base interactions energy: -400.817 where: short stacking energy: -157.070 Base-Backbone interact. energy: -0.817 local terms energy: -141.049224 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -532.849091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.849091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.484930 (E_RNA) where: Base-Base interactions energy: -384.964 where: short stacking energy: -145.614 Base-Backbone interact. energy: -0.000 local terms energy: -148.520767 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -46.870 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: 444 Temperature: 0.900000 Total energy: -595.614087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.614087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.679042 (E_RNA) where: Base-Base interactions energy: -430.608 where: short stacking energy: -166.400 Base-Backbone interact. energy: -0.166 local terms energy: -164.905016 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -50.178 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: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -575.833396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.833396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.947734 (E_RNA) where: Base-Base interactions energy: -424.620 where: short stacking energy: -159.477 Base-Backbone interact. energy: -0.125 local terms energy: -151.365620 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -45.185 Dist. restrs. and SS energy: 0.114 (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: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -585.550536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.550536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.005881 (E_RNA) where: Base-Base interactions energy: -421.522 where: short stacking energy: -165.485 Base-Backbone interact. energy: -0.122 local terms energy: -164.360973 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -50.986 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: 444 Temperature: 1.050000 Total energy: -573.298284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.298284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.521731 (E_RNA) where: Base-Base interactions energy: -417.776 where: short stacking energy: -159.508 Base-Backbone interact. energy: -0.041 local terms energy: -155.704359 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -564.718286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.718286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.424176 (E_RNA) where: Base-Base interactions energy: -410.662 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.003 local terms energy: -154.759930 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -565.165460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.165460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.384848 (E_RNA) where: Base-Base interactions energy: -409.467 where: short stacking energy: -152.124 Base-Backbone interact. energy: -0.009 local terms energy: -155.909094 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -47.582 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: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -548.772782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.772782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.692520 (E_RNA) where: Base-Base interactions energy: -400.756 where: short stacking energy: -156.119 Base-Backbone interact. energy: -0.129 local terms energy: -150.086557 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -519.388263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.388263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.057117 (E_RNA) where: Base-Base interactions energy: -384.277 where: short stacking energy: -149.118 Base-Backbone interact. energy: -0.004 local terms energy: -135.776175 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -43.088 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: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -538.490693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.490693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.852949 (E_RNA) where: Base-Base interactions energy: -387.115 where: short stacking energy: -146.639 Base-Backbone interact. energy: -0.736 local terms energy: -151.002363 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -45.742 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: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -518.384960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.384960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.034721 (E_RNA) where: Base-Base interactions energy: -383.192 where: short stacking energy: -148.294 Base-Backbone interact. energy: -0.002 local terms energy: -135.840519 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -46.029 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: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -582.665480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.665480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.917898 (E_RNA) where: Base-Base interactions energy: -422.170 where: short stacking energy: -162.502 Base-Backbone interact. energy: -0.002 local terms energy: -160.746504 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -48.918 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: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -585.916471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.916471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.578156 (E_RNA) where: Base-Base interactions energy: -425.520 where: short stacking energy: -162.851 Base-Backbone interact. energy: -0.002 local terms energy: -161.055624 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -570.382441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.382441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.852147 (E_RNA) where: Base-Base interactions energy: -411.023 where: short stacking energy: -159.907 Base-Backbone interact. energy: -0.005 local terms energy: -160.304731 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -568.266324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.266324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.508134 (E_RNA) where: Base-Base interactions energy: -414.032 where: short stacking energy: -163.096 Base-Backbone interact. energy: -0.002 local terms energy: -154.474477 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -46.281 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: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -565.616248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.616248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.391216 (E_RNA) where: Base-Base interactions energy: -407.904 where: short stacking energy: -161.003 Base-Backbone interact. energy: -0.007 local terms energy: -158.480807 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -554.460842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.460842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.832792 (E_RNA) where: Base-Base interactions energy: -405.090 where: short stacking energy: -156.883 Base-Backbone interact. energy: -0.003 local terms energy: -149.739760 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -548.017060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.017060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.542936 (E_RNA) where: Base-Base interactions energy: -404.471 where: short stacking energy: -160.236 Base-Backbone interact. energy: -0.004 local terms energy: -145.744929 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -539.139651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.139651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.889871 (E_RNA) where: Base-Base interactions energy: -403.848 where: short stacking energy: -157.746 Base-Backbone interact. energy: -0.002 local terms energy: -136.039620 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -45.689 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: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -490.380081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.380081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.565716 (E_RNA) where: Base-Base interactions energy: -373.144 where: short stacking energy: -143.523 Base-Backbone interact. energy: -0.015 local terms energy: -118.406721 where: bonds (distance) C4'-P energy: -11.943 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -41.975 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: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -505.437735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.437735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.050695 (E_RNA) where: Base-Base interactions energy: -384.685 where: short stacking energy: -149.233 Base-Backbone interact. energy: 0.574 local terms energy: -121.940069 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -581.228025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.228025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.558438 (E_RNA) where: Base-Base interactions energy: -415.865 where: short stacking energy: -162.041 Base-Backbone interact. energy: -0.001 local terms energy: -165.692898 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -50.859 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: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -576.425794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.425794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.583049 (E_RNA) where: Base-Base interactions energy: -426.252 where: short stacking energy: -166.467 Base-Backbone interact. energy: -0.001 local terms energy: -150.330140 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -578.017216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.017216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.297327 (E_RNA) where: Base-Base interactions energy: -414.636 where: short stacking energy: -162.065 Base-Backbone interact. energy: -0.001 local terms energy: -163.659810 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -50.497 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: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -564.276633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.276633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.459495 (E_RNA) where: Base-Base interactions energy: -407.413 where: short stacking energy: -159.243 Base-Backbone interact. energy: -0.011 local terms energy: -157.036053 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -49.102 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: 446 Temperature: 1.100000 Total energy: -564.740616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.740616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.066013 (E_RNA) where: Base-Base interactions energy: -421.340 where: short stacking energy: -166.739 Base-Backbone interact. energy: -0.041 local terms energy: -143.849064 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -565.898654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.898654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.142900 (E_RNA) where: Base-Base interactions energy: -404.570 where: short stacking energy: -150.060 Base-Backbone interact. energy: -0.156 local terms energy: -161.416100 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -51.519 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: 446 Temperature: 1.200000 Total energy: -542.529872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.529872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.638841 (E_RNA) where: Base-Base interactions energy: -401.590 where: short stacking energy: -157.418 Base-Backbone interact. energy: -0.001 local terms energy: -142.610029 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -542.683504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.683504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.084033 (E_RNA) where: Base-Base interactions energy: -402.336 where: short stacking energy: -157.432 Base-Backbone interact. energy: 0.501 local terms energy: -141.248554 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -516.702527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.702527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.026033 (E_RNA) where: Base-Base interactions energy: -387.138 where: short stacking energy: -147.391 Base-Backbone interact. energy: -1.073 local terms energy: -129.454049 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -510.799426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.799426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.624802 (E_RNA) where: Base-Base interactions energy: -380.683 where: short stacking energy: -145.961 Base-Backbone interact. energy: -0.032 local terms energy: -130.909530 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -44.536 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: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -585.530085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.530085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.640952 (E_RNA) where: Base-Base interactions energy: -427.964 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.042 local terms energy: -157.634415 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -50.877 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: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -585.170818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.170818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.460748 (E_RNA) where: Base-Base interactions energy: -423.450 where: short stacking energy: -160.341 Base-Backbone interact. energy: -0.041 local terms energy: -161.969261 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -47.126 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: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -580.091905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.091905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.242838 (E_RNA) where: Base-Base interactions energy: -419.432 where: short stacking energy: -166.079 Base-Backbone interact. energy: -0.172 local terms energy: -160.637996 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -570.947130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.947130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.431153 (E_RNA) where: Base-Base interactions energy: -413.653 where: short stacking energy: -163.021 Base-Backbone interact. energy: -0.582 local terms energy: -157.196203 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -575.240929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.240929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.538436 (E_RNA) where: Base-Base interactions energy: -405.357 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.291 local terms energy: -169.891083 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -557.298376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.298376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.558602 (E_RNA) where: Base-Base interactions energy: -404.456 where: short stacking energy: -156.102 Base-Backbone interact. energy: -0.574 local terms energy: -152.528302 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -50.511 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: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -555.383149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.383149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.299729 (E_RNA) where: Base-Base interactions energy: -398.469 where: short stacking energy: -160.939 Base-Backbone interact. energy: -0.000 local terms energy: -157.830108 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -562.282176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.282176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.967944 (E_RNA) where: Base-Base interactions energy: -403.025 where: short stacking energy: -157.327 Base-Backbone interact. energy: -0.128 local terms energy: -159.815101 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -510.916946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.916946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.920421 (E_RNA) where: Base-Base interactions energy: -372.478 where: short stacking energy: -140.198 Base-Backbone interact. energy: -0.005 local terms energy: -141.768241 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.331 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -514.875774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.875774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.612759 (E_RNA) where: Base-Base interactions energy: -375.714 where: short stacking energy: -137.487 Base-Backbone interact. energy: -0.282 local terms energy: -139.616795 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -591.658305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.658305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.810148 (E_RNA) where: Base-Base interactions energy: -424.467 where: short stacking energy: -160.944 Base-Backbone interact. energy: -0.003 local terms energy: -167.340229 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -50.626 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: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -580.127400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.127400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.581650 (E_RNA) where: Base-Base interactions energy: -416.949 where: short stacking energy: -163.432 Base-Backbone interact. energy: -0.000 local terms energy: -163.631790 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -46.824 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: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -579.473054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.473054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.717938 (E_RNA) where: Base-Base interactions energy: -417.873 where: short stacking energy: -165.182 Base-Backbone interact. energy: -0.001 local terms energy: -161.844221 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -563.753025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.753025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.152753 (E_RNA) where: Base-Base interactions energy: -410.832 where: short stacking energy: -157.806 Base-Backbone interact. energy: -0.413 local terms energy: -152.908534 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -560.513277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.513277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.375022 (E_RNA) where: Base-Base interactions energy: -419.701 where: short stacking energy: -164.517 Base-Backbone interact. energy: -0.042 local terms energy: -141.632042 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -49.044 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: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -565.322407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.322407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.917340 (E_RNA) where: Base-Base interactions energy: -403.762 where: short stacking energy: -160.419 Base-Backbone interact. energy: -0.001 local terms energy: -162.154403 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -555.253368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.253368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.769253 (E_RNA) where: Base-Base interactions energy: -415.016 where: short stacking energy: -161.538 Base-Backbone interact. energy: -0.062 local terms energy: -140.691099 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -542.705508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.705508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.036148 (E_RNA) where: Base-Base interactions energy: -395.464 where: short stacking energy: -146.120 Base-Backbone interact. energy: -0.002 local terms energy: -147.570466 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -522.590015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.590015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.005933 (E_RNA) where: Base-Base interactions energy: -387.363 where: short stacking energy: -148.449 Base-Backbone interact. energy: -0.004 local terms energy: -135.638876 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -532.243466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.243466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.626810 (E_RNA) where: Base-Base interactions energy: -383.359 where: short stacking energy: -149.837 Base-Backbone interact. energy: -0.014 local terms energy: -149.253883 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -586.832426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.832426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.953095 (E_RNA) where: Base-Base interactions energy: -425.165 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.002 local terms energy: -161.785777 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -580.535226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.535226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.764699 (E_RNA) where: Base-Base interactions energy: -434.069 where: short stacking energy: -165.983 Base-Backbone interact. energy: -0.002 local terms energy: -147.038925 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -573.883818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.883818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.172617 (E_RNA) where: Base-Base interactions energy: -412.432 where: short stacking energy: -162.212 Base-Backbone interact. energy: -0.002 local terms energy: -161.738862 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -50.149 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: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -563.836729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.836729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.468963 (E_RNA) where: Base-Base interactions energy: -411.226 where: short stacking energy: -154.851 Base-Backbone interact. energy: -0.002 local terms energy: -153.241085 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -557.985783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.985783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.547340 (E_RNA) where: Base-Base interactions energy: -403.964 where: short stacking energy: -154.228 Base-Backbone interact. energy: -0.001 local terms energy: -154.581995 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -47.836 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: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -560.986531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.986531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.430954 (E_RNA) where: Base-Base interactions energy: -403.860 where: short stacking energy: -158.618 Base-Backbone interact. energy: -0.247 local terms energy: -157.323041 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -565.505310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.505310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.766969 (E_RNA) where: Base-Base interactions energy: -417.008 where: short stacking energy: -164.972 Base-Backbone interact. energy: -0.004 local terms energy: -148.754348 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -50.604 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: 449 Temperature: 1.250000 Total energy: -543.964723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.964723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.414605 (E_RNA) where: Base-Base interactions energy: -398.512 where: short stacking energy: -152.794 Base-Backbone interact. energy: -0.003 local terms energy: -145.899135 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -540.867494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.867494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.323027 (E_RNA) where: Base-Base interactions energy: -395.072 where: short stacking energy: -150.936 Base-Backbone interact. energy: -0.001 local terms energy: -146.249777 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -524.932819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.932819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.908065 (E_RNA) where: Base-Base interactions energy: -384.602 where: short stacking energy: -150.185 Base-Backbone interact. energy: -0.302 local terms energy: -141.004098 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -50.219 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: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -587.852295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.852295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.178559 (E_RNA) where: Base-Base interactions energy: -430.625 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.004 local terms energy: -157.549445 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -583.206288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.206288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.329632 (E_RNA) where: Base-Base interactions energy: -428.871 where: short stacking energy: -163.136 Base-Backbone interact. energy: -0.001 local terms energy: -154.457251 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -573.655752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.655752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.847446 (E_RNA) where: Base-Base interactions energy: -419.452 where: short stacking energy: -161.819 Base-Backbone interact. energy: -0.243 local terms energy: -154.152608 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -49.518 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: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -560.214128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.214128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.826826 (E_RNA) where: Base-Base interactions energy: -411.007 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.269 local terms energy: -149.550781 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -561.286435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.286435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.353320 (E_RNA) where: Base-Base interactions energy: -425.600 where: short stacking energy: -165.338 Base-Backbone interact. energy: -0.123 local terms energy: -135.629918 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -48.929 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: 450 Temperature: 1.150000 Total energy: -555.344124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.344124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.703434 (E_RNA) where: Base-Base interactions energy: -403.692 where: short stacking energy: -152.153 Base-Backbone interact. energy: -0.886 local terms energy: -153.286237 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.161 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -550.443766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.443766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.592391 (E_RNA) where: Base-Base interactions energy: -413.893 where: short stacking energy: -157.622 Base-Backbone interact. energy: 0.798 local terms energy: -137.497331 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -48.743 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: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -540.850880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.850880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.434890 (E_RNA) where: Base-Base interactions energy: -395.040 where: short stacking energy: -149.902 Base-Backbone interact. energy: -0.003 local terms energy: -146.391639 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -48.609 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: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -528.585192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.585192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.883810 (E_RNA) where: Base-Base interactions energy: -388.027 where: short stacking energy: -152.994 Base-Backbone interact. energy: -0.053 local terms energy: -140.803453 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -48.762 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: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -532.365318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.365318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.281757 (E_RNA) where: Base-Base interactions energy: -389.296 where: short stacking energy: -148.493 Base-Backbone interact. energy: -0.402 local terms energy: -143.584488 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -582.323056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.323056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.434490 (E_RNA) where: Base-Base interactions energy: -422.902 where: short stacking energy: -159.938 Base-Backbone interact. energy: -0.296 local terms energy: -159.236557 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -48.738 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: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -586.252897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.252897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.445804 (E_RNA) where: Base-Base interactions energy: -421.021 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.122 local terms energy: -165.302382 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -576.499660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.499660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.899911 (E_RNA) where: Base-Base interactions energy: -424.782 where: short stacking energy: -164.220 Base-Backbone interact. energy: -0.001 local terms energy: -152.116563 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -568.232413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.232413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.532149 (E_RNA) where: Base-Base interactions energy: -415.918 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.001 local terms energy: -152.613429 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -49.428 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: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -571.273429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.273429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.650177 (E_RNA) where: Base-Base interactions energy: -419.931 where: short stacking energy: -165.460 Base-Backbone interact. energy: -0.001 local terms energy: -151.717905 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -48.272 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: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -558.393213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.393213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.782038 (E_RNA) where: Base-Base interactions energy: -402.520 where: short stacking energy: -154.833 Base-Backbone interact. energy: -0.282 local terms energy: -155.980168 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -551.485787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.485787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.056926 (E_RNA) where: Base-Base interactions energy: -409.158 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.003 local terms energy: -143.030627 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -540.469544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.469544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.661861 (E_RNA) where: Base-Base interactions energy: -395.940 where: short stacking energy: -152.623 Base-Backbone interact. energy: -0.047 local terms energy: -144.674209 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -46.359 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: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -537.722883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.722883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.021044 (E_RNA) where: Base-Base interactions energy: -405.769 where: short stacking energy: -158.452 Base-Backbone interact. energy: -0.002 local terms energy: -132.249573 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -527.915437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.915437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.156722 (E_RNA) where: Base-Base interactions energy: -386.451 where: short stacking energy: -153.012 Base-Backbone interact. energy: -0.002 local terms energy: -142.703919 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -46.533 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: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -578.004122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.004122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.126028 (E_RNA) where: Base-Base interactions energy: -420.929 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.042 local terms energy: -157.155377 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -47.267 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: 452 Temperature: 0.950000 Total energy: -585.351313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.351313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.820061 (E_RNA) where: Base-Base interactions energy: -419.586 where: short stacking energy: -168.687 Base-Backbone interact. energy: -0.249 local terms energy: -165.985151 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -571.099123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.099123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.600858 (E_RNA) where: Base-Base interactions energy: -423.879 where: short stacking energy: -164.258 Base-Backbone interact. energy: -0.291 local terms energy: -147.430712 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -566.210660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.210660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.337715 (E_RNA) where: Base-Base interactions energy: -419.706 where: short stacking energy: -161.262 Base-Backbone interact. energy: -0.003 local terms energy: -146.628558 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -572.058679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.058679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.478278 (E_RNA) where: Base-Base interactions energy: -425.383 where: short stacking energy: -160.448 Base-Backbone interact. energy: -0.241 local terms energy: -146.854723 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -555.482470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.482470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.830226 (E_RNA) where: Base-Base interactions energy: -409.297 where: short stacking energy: -160.032 Base-Backbone interact. energy: -0.575 local terms energy: -145.958612 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -48.495 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: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -548.218802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.218802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.323542 (E_RNA) where: Base-Base interactions energy: -399.361 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.010 local terms energy: -148.951815 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -536.238857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.238857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.452124 (E_RNA) where: Base-Base interactions energy: -398.188 where: short stacking energy: -146.950 Base-Backbone interact. energy: -0.055 local terms energy: -138.209501 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -47.852 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: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -543.065356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.065356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.560925 (E_RNA) where: Base-Base interactions energy: -398.621 where: short stacking energy: -154.944 Base-Backbone interact. energy: -0.361 local terms energy: -144.578436 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -527.214735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.214735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.613297 (E_RNA) where: Base-Base interactions energy: -391.173 where: short stacking energy: -148.854 Base-Backbone interact. energy: -0.002 local terms energy: -136.766051 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.399 (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: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -593.407531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.407531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.546074 (E_RNA) where: Base-Base interactions energy: -424.408 where: short stacking energy: -166.730 Base-Backbone interact. energy: -0.005 local terms energy: -169.133055 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -48.490 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: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -583.975675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.975675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.327398 (E_RNA) where: Base-Base interactions energy: -425.059 where: short stacking energy: -166.897 Base-Backbone interact. energy: -0.001 local terms energy: -159.267366 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -584.846021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.846021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.932130 (E_RNA) where: Base-Base interactions energy: -418.951 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.000 local terms energy: -165.980631 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -579.587405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.587405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.877189 (E_RNA) where: Base-Base interactions energy: -423.707 where: short stacking energy: -167.887 Base-Backbone interact. energy: -0.002 local terms energy: -156.167891 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -562.365888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.365888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.645975 (E_RNA) where: Base-Base interactions energy: -409.888 where: short stacking energy: -161.987 Base-Backbone interact. energy: -0.296 local terms energy: -152.461856 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -559.572784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.572784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.867438 (E_RNA) where: Base-Base interactions energy: -414.145 where: short stacking energy: -157.761 Base-Backbone interact. energy: -0.002 local terms energy: -145.720347 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -48.288 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: 453 Temperature: 1.200000 Total energy: -554.451902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.451902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.401191 (E_RNA) where: Base-Base interactions energy: -400.926 where: short stacking energy: -157.718 Base-Backbone interact. energy: -0.400 local terms energy: -154.075747 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -546.985883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.985883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.478197 (E_RNA) where: Base-Base interactions energy: -402.009 where: short stacking energy: -154.503 Base-Backbone interact. energy: -0.004 local terms energy: -145.464289 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -526.608455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.608455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.846817 (E_RNA) where: Base-Base interactions energy: -390.411 where: short stacking energy: -144.937 Base-Backbone interact. energy: -0.122 local terms energy: -136.313618 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -48.297 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: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -529.020749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.020749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.383929 (E_RNA) where: Base-Base interactions energy: -394.175 where: short stacking energy: -154.395 Base-Backbone interact. energy: -0.003 local terms energy: -135.205436 where: bonds (distance) C4'-P energy: -10.714 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -47.873 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: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -597.817993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.817993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.993240 (E_RNA) where: Base-Base interactions energy: -428.780 where: short stacking energy: -166.736 Base-Backbone interact. energy: -0.001 local terms energy: -169.212647 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -52.337 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: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -577.302579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.302579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.704192 (E_RNA) where: Base-Base interactions energy: -417.686 where: short stacking energy: -160.797 Base-Backbone interact. energy: -0.051 local terms energy: -159.967111 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -47.502 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: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -579.619139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.619139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.847081 (E_RNA) where: Base-Base interactions energy: -425.200 where: short stacking energy: -164.943 Base-Backbone interact. energy: -0.449 local terms energy: -154.197740 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -49.223 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: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -580.073620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.073620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.528388 (E_RNA) where: Base-Base interactions energy: -422.274 where: short stacking energy: -167.405 Base-Backbone interact. energy: -0.395 local terms energy: -157.860012 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -49.600 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: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -554.391213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.391213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.554704 (E_RNA) where: Base-Base interactions energy: -408.478 where: short stacking energy: -156.134 Base-Backbone interact. energy: -0.002 local terms energy: -146.074616 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -546.697250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.697250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.141860 (E_RNA) where: Base-Base interactions energy: -399.620 where: short stacking energy: -154.506 Base-Backbone interact. energy: -0.294 local terms energy: -147.227316 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -49.193 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: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -556.189035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.189035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.515656 (E_RNA) where: Base-Base interactions energy: -408.070 where: short stacking energy: -159.848 Base-Backbone interact. energy: -0.001 local terms energy: -148.444659 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -52.737 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: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -541.289857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.289857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.615472 (E_RNA) where: Base-Base interactions energy: -404.325 where: short stacking energy: -153.022 Base-Backbone interact. energy: -0.012 local terms energy: -137.278684 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -538.432119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.432119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.152174 (E_RNA) where: Base-Base interactions energy: -390.264 where: short stacking energy: -152.102 Base-Backbone interact. energy: -0.239 local terms energy: -148.649732 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -48.599 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: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -515.391304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.391304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.096591 (E_RNA) where: Base-Base interactions energy: -378.674 where: short stacking energy: -143.144 Base-Backbone interact. energy: -0.007 local terms energy: -137.415446 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -599.644415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.644415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.717287 (E_RNA) where: Base-Base interactions energy: -434.464 where: short stacking energy: -171.124 Base-Backbone interact. energy: -0.001 local terms energy: -165.251927 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -51.422 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: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -591.671458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.671458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.921912 (E_RNA) where: Base-Base interactions energy: -427.601 where: short stacking energy: -166.756 Base-Backbone interact. energy: -0.005 local terms energy: -164.316263 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -570.118783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.118783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.432205 (E_RNA) where: Base-Base interactions energy: -408.067 where: short stacking energy: -160.053 Base-Backbone interact. energy: -0.123 local terms energy: -162.242588 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -51.167 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: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -568.742634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.742634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.335080 (E_RNA) where: Base-Base interactions energy: -409.934 where: short stacking energy: -160.317 Base-Backbone interact. energy: -0.149 local terms energy: -159.623532 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -553.045895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.045895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.581320 (E_RNA) where: Base-Base interactions energy: -414.445 where: short stacking energy: -161.434 Base-Backbone interact. energy: -0.005 local terms energy: -139.131471 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -560.757856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.757856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.184065 (E_RNA) where: Base-Base interactions energy: -406.302 where: short stacking energy: -155.697 Base-Backbone interact. energy: -0.001 local terms energy: -154.880899 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -561.372140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.372140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.658385 (E_RNA) where: Base-Base interactions energy: -414.854 where: short stacking energy: -154.496 Base-Backbone interact. energy: -0.005 local terms energy: -146.799562 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -47.742 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: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -534.263513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.263513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.953617 (E_RNA) where: Base-Base interactions energy: -390.979 where: short stacking energy: -149.007 Base-Backbone interact. energy: -0.165 local terms energy: -143.809754 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -45.641 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: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -537.048501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.048501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.887796 (E_RNA) where: Base-Base interactions energy: -398.009 where: short stacking energy: -153.541 Base-Backbone interact. energy: -0.280 local terms energy: -139.598673 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -519.475672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.475672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.852863 (E_RNA) where: Base-Base interactions energy: -392.291 where: short stacking energy: -149.770 Base-Backbone interact. energy: -0.260 local terms energy: -127.301666 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -48.748 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: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -587.323564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.323564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.370726 (E_RNA) where: Base-Base interactions energy: -425.327 where: short stacking energy: -163.250 Base-Backbone interact. energy: -0.003 local terms energy: -162.135132 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -582.442279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.442279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.163568 (E_RNA) where: Base-Base interactions energy: -407.645 where: short stacking energy: -157.066 Base-Backbone interact. energy: -0.021 local terms energy: -175.497612 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -50.618 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: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -576.116664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.116664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.431262 (E_RNA) where: Base-Base interactions energy: -417.613 where: short stacking energy: -163.588 Base-Backbone interact. energy: 0.629 local terms energy: -159.447119 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -567.720030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.720030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.744525 (E_RNA) where: Base-Base interactions energy: -411.033 where: short stacking energy: -155.520 Base-Backbone interact. energy: -0.003 local terms energy: -158.167804 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -561.105902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.105902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.320003 (E_RNA) where: Base-Base interactions energy: -401.043 where: short stacking energy: -155.284 Base-Backbone interact. energy: -0.166 local terms energy: -160.110974 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -553.481329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.481329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.815240 (E_RNA) where: Base-Base interactions energy: -395.136 where: short stacking energy: -155.545 Base-Backbone interact. energy: -0.000 local terms energy: -158.679017 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -51.472 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: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -547.896616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.896616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.503621 (E_RNA) where: Base-Base interactions energy: -398.957 where: short stacking energy: -153.777 Base-Backbone interact. energy: -0.013 local terms energy: -149.533206 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -46.584 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: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -536.773799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.773799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.806071 (E_RNA) where: Base-Base interactions energy: -400.718 where: short stacking energy: -156.380 Base-Backbone interact. energy: -0.001 local terms energy: -137.087338 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -46.371 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: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -535.890688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.890688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.413411 (E_RNA) where: Base-Base interactions energy: -399.847 where: short stacking energy: -155.072 Base-Backbone interact. energy: -0.418 local terms energy: -136.148524 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -11.612 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -534.507834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.507834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.009142 (E_RNA) where: Base-Base interactions energy: -388.238 where: short stacking energy: -153.775 Base-Backbone interact. energy: -0.001 local terms energy: -146.770488 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -581.368051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.368051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.531461 (E_RNA) where: Base-Base interactions energy: -417.461 where: short stacking energy: -154.324 Base-Backbone interact. energy: -0.004 local terms energy: -164.066799 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -585.544127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.544127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.703620 (E_RNA) where: Base-Base interactions energy: -423.537 where: short stacking energy: -164.049 Base-Backbone interact. energy: 0.156 local terms energy: -162.323003 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -575.526096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.526096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.150755 (E_RNA) where: Base-Base interactions energy: -425.334 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.008 local terms energy: -150.808793 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -570.714481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.714481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.324545 (E_RNA) where: Base-Base interactions energy: -410.583 where: short stacking energy: -161.114 Base-Backbone interact. energy: -0.007 local terms energy: -160.733892 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -48.753 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: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -568.674816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.674816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.089791 (E_RNA) where: Base-Base interactions energy: -411.574 where: short stacking energy: -155.654 Base-Backbone interact. energy: -0.002 local terms energy: -158.373038 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -564.738066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.738066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.139169 (E_RNA) where: Base-Base interactions energy: -419.688 where: short stacking energy: -160.548 Base-Backbone interact. energy: -0.043 local terms energy: -145.407954 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -51.765 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: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -555.379158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.379158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.692496 (E_RNA) where: Base-Base interactions energy: -401.917 where: short stacking energy: -154.448 Base-Backbone interact. energy: -0.168 local terms energy: -153.607305 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -50.308 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: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -545.292627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.292627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.693313 (E_RNA) where: Base-Base interactions energy: -394.718 where: short stacking energy: -154.059 Base-Backbone interact. energy: -0.002 local terms energy: -150.973227 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -539.741191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.741191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.171565 (E_RNA) where: Base-Base interactions energy: -400.668 where: short stacking energy: -155.629 Base-Backbone interact. energy: -0.006 local terms energy: -139.498428 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -543.171119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.171119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.976942 (E_RNA) where: Base-Base interactions energy: -395.066 where: short stacking energy: -151.596 Base-Backbone interact. energy: -0.002 local terms energy: -148.908315 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -49.660 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: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -590.278277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.278277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.417214 (E_RNA) where: Base-Base interactions energy: -418.614 where: short stacking energy: -163.933 Base-Backbone interact. energy: -0.012 local terms energy: -171.790487 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -52.452 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: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -583.205717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.205717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.704324 (E_RNA) where: Base-Base interactions energy: -417.381 where: short stacking energy: -166.305 Base-Backbone interact. energy: -0.004 local terms energy: -166.320024 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -581.887875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.887875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.137579 (E_RNA) where: Base-Base interactions energy: -424.298 where: short stacking energy: -165.129 Base-Backbone interact. energy: -0.003 local terms energy: -157.836782 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -49.935 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: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -566.515165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.515165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.857715 (E_RNA) where: Base-Base interactions energy: -421.129 where: short stacking energy: -163.876 Base-Backbone interact. energy: -0.001 local terms energy: -145.728275 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -575.002264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.002264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.480798 (E_RNA) where: Base-Base interactions energy: -415.846 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.002 local terms energy: -159.633192 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -50.453 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: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -564.193902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.193902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.385960 (E_RNA) where: Base-Base interactions energy: -416.690 where: short stacking energy: -161.740 Base-Backbone interact. energy: -0.000 local terms energy: -147.695615 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -563.223532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.223532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.593439 (E_RNA) where: Base-Base interactions energy: -408.933 where: short stacking energy: -159.290 Base-Backbone interact. energy: -0.008 local terms energy: -154.652443 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -555.190348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.190348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.732398 (E_RNA) where: Base-Base interactions energy: -407.583 where: short stacking energy: -159.598 Base-Backbone interact. energy: -0.001 local terms energy: -148.148351 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -534.042657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.042657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.621528 (E_RNA) where: Base-Base interactions energy: -393.030 where: short stacking energy: -151.853 Base-Backbone interact. energy: -0.008 local terms energy: -141.583652 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -531.469750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.469750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.001244 (E_RNA) where: Base-Base interactions energy: -393.983 where: short stacking energy: -157.016 Base-Backbone interact. energy: -0.002 local terms energy: -138.016348 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -587.153871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.153871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.550198 (E_RNA) where: Base-Base interactions energy: -421.163 where: short stacking energy: -163.593 Base-Backbone interact. energy: 0.134 local terms energy: -166.521559 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -49.748 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: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -581.398709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.398709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.509574 (E_RNA) where: Base-Base interactions energy: -424.400 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.239 local terms energy: -156.871177 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -49.445 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: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -583.092727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.092727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.462023 (E_RNA) where: Base-Base interactions energy: -416.187 where: short stacking energy: -167.098 Base-Backbone interact. energy: -0.001 local terms energy: -167.274050 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -585.479287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.479287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.945014 (E_RNA) where: Base-Base interactions energy: -418.229 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.004 local terms energy: -167.712815 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -51.837 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: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -564.407582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.407582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.242360 (E_RNA) where: Base-Base interactions energy: -400.460 where: short stacking energy: -147.322 Base-Backbone interact. energy: -0.001 local terms energy: -164.781791 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -49.716 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: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -565.826552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.826552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.154333 (E_RNA) where: Base-Base interactions energy: -418.769 where: short stacking energy: -163.760 Base-Backbone interact. energy: -0.001 local terms energy: -148.910111 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -545.390075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.390075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.515991 (E_RNA) where: Base-Base interactions energy: -403.891 where: short stacking energy: -152.933 Base-Backbone interact. energy: -0.007 local terms energy: -141.618452 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -47.196 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: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -548.585937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.585937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.073438 (E_RNA) where: Base-Base interactions energy: -401.330 where: short stacking energy: -152.753 Base-Backbone interact. energy: -0.002 local terms energy: -147.741527 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -48.145 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: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -535.188481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.188481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.573592 (E_RNA) where: Base-Base interactions energy: -394.650 where: short stacking energy: -150.489 Base-Backbone interact. energy: -0.005 local terms energy: -140.918640 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -537.936835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.936835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.707894 (E_RNA) where: Base-Base interactions energy: -405.886 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.003 local terms energy: -132.818944 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -50.664 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: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -594.556385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.556385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.995898 (E_RNA) where: Base-Base interactions energy: -431.285 where: short stacking energy: -166.736 Base-Backbone interact. energy: -0.001 local terms energy: -163.709512 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -585.684298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.684298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.073934 (E_RNA) where: Base-Base interactions energy: -423.991 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.014 local terms energy: -162.068528 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -48.105 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: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -581.387514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.387514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.200557 (E_RNA) where: Base-Base interactions energy: -424.635 where: short stacking energy: -168.002 Base-Backbone interact. energy: -0.000 local terms energy: -157.565380 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -571.793716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.793716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.426157 (E_RNA) where: Base-Base interactions energy: -416.912 where: short stacking energy: -162.102 Base-Backbone interact. energy: -0.004 local terms energy: -155.510796 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -578.279575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.279575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.759775 (E_RNA) where: Base-Base interactions energy: -416.966 where: short stacking energy: -157.701 Base-Backbone interact. energy: -0.001 local terms energy: -162.880890 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -567.039028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.039028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.862312 (E_RNA) where: Base-Base interactions energy: -406.934 where: short stacking energy: -157.702 Base-Backbone interact. energy: -0.040 local terms energy: -160.888350 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -560.353381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.353381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.639342 (E_RNA) where: Base-Base interactions energy: -410.999 where: short stacking energy: -157.929 Base-Backbone interact. energy: -0.575 local terms energy: -149.065883 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -48.778 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: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -533.052642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.052642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.549105 (E_RNA) where: Base-Base interactions energy: -388.503 where: short stacking energy: -149.900 Base-Backbone interact. energy: -0.002 local terms energy: -145.043402 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -541.011136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.011136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.604533 (E_RNA) where: Base-Base interactions energy: -394.133 where: short stacking energy: -150.545 Base-Backbone interact. energy: -0.003 local terms energy: -147.469068 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -519.829402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.829402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.200285 (E_RNA) where: Base-Base interactions energy: -385.711 where: short stacking energy: -142.969 Base-Backbone interact. energy: -0.043 local terms energy: -134.446424 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -584.765841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.765841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.263053 (E_RNA) where: Base-Base interactions energy: -423.517 where: short stacking energy: -164.678 Base-Backbone interact. energy: -0.009 local terms energy: -161.737266 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -580.316628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.316628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.523340 (E_RNA) where: Base-Base interactions energy: -425.442 where: short stacking energy: -163.169 Base-Backbone interact. energy: -0.288 local terms energy: -154.793634 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -47.905 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: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -580.371599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.371599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.898464 (E_RNA) where: Base-Base interactions energy: -419.638 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.211 local terms energy: -161.049578 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -563.015017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.015017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.378880 (E_RNA) where: Base-Base interactions energy: -412.667 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.001 local terms energy: -150.711270 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -49.390 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: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -567.898583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.898583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.299323 (E_RNA) where: Base-Base interactions energy: -412.528 where: short stacking energy: -159.557 Base-Backbone interact. energy: -0.002 local terms energy: -155.769105 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -561.360892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.360892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.589807 (E_RNA) where: Base-Base interactions energy: -409.280 where: short stacking energy: -155.374 Base-Backbone interact. energy: -0.608 local terms energy: -151.702043 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -549.746081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.746081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.547882 (E_RNA) where: Base-Base interactions energy: -408.132 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.344 local terms energy: -142.071288 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -45.822 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -545.389458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.389458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.793831 (E_RNA) where: Base-Base interactions energy: -404.545 where: short stacking energy: -154.150 Base-Backbone interact. energy: -0.000 local terms energy: -141.248050 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -525.130928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.130928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.582575 (E_RNA) where: Base-Base interactions energy: -398.080 where: short stacking energy: -156.706 Base-Backbone interact. energy: -0.003 local terms energy: -127.499549 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -538.991892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.991892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.068125 (E_RNA) where: Base-Base interactions energy: -402.274 where: short stacking energy: -160.852 Base-Backbone interact. energy: -0.001 local terms energy: -136.792629 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -47.817 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: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -586.340632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.340632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.745244 (E_RNA) where: Base-Base interactions energy: -428.878 where: short stacking energy: -165.349 Base-Backbone interact. energy: -0.631 local terms energy: -157.956005 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -595.508166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.508166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.793205 (E_RNA) where: Base-Base interactions energy: -429.285 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.003 local terms energy: -166.504837 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -49.022 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: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -575.946229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.946229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.174246 (E_RNA) where: Base-Base interactions energy: -423.533 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.000 local terms energy: -152.640495 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -572.501636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.501636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.551226 (E_RNA) where: Base-Base interactions energy: -415.388 where: short stacking energy: -158.202 Base-Backbone interact. energy: -0.001 local terms energy: -157.161892 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -572.336641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.336641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.447169 (E_RNA) where: Base-Base interactions energy: -412.331 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.579 local terms energy: -159.537569 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -559.051908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.051908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.401740 (E_RNA) where: Base-Base interactions energy: -408.863 where: short stacking energy: -161.283 Base-Backbone interact. energy: -0.016 local terms energy: -151.396156 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -559.228179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.228179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.853520 (E_RNA) where: Base-Base interactions energy: -403.336 where: short stacking energy: -155.230 Base-Backbone interact. energy: -0.608 local terms energy: -155.909521 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -546.476204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.476204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.844267 (E_RNA) where: Base-Base interactions energy: -403.201 where: short stacking energy: -156.615 Base-Backbone interact. energy: -0.019 local terms energy: -143.624603 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -526.079158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.079158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.506447 (E_RNA) where: Base-Base interactions energy: -385.397 where: short stacking energy: -139.264 Base-Backbone interact. energy: -0.023 local terms energy: -141.086646 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -528.491409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.491409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.999714 (E_RNA) where: Base-Base interactions energy: -391.942 where: short stacking energy: -152.251 Base-Backbone interact. energy: -0.001 local terms energy: -137.057300 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -47.061 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: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -588.217328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.217328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.643380 (E_RNA) where: Base-Base interactions energy: -429.179 where: short stacking energy: -167.834 Base-Backbone interact. energy: -0.166 local terms energy: -159.298362 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -48.642 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: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -589.221983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.221983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.317745 (E_RNA) where: Base-Base interactions energy: -421.748 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.002 local terms energy: -167.567928 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -50.334 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: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -579.650908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.650908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.211460 (E_RNA) where: Base-Base interactions energy: -418.412 where: short stacking energy: -163.210 Base-Backbone interact. energy: -0.002 local terms energy: -161.797911 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -576.356262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.356262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.591248 (E_RNA) where: Base-Base interactions energy: -404.558 where: short stacking energy: -157.272 Base-Backbone interact. energy: -0.007 local terms energy: -172.026198 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -50.593 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: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -566.386914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.386914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.650849 (E_RNA) where: Base-Base interactions energy: -418.827 where: short stacking energy: -166.961 Base-Backbone interact. energy: -0.002 local terms energy: -147.821836 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -566.058964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.058964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.299503 (E_RNA) where: Base-Base interactions energy: -409.563 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.006 local terms energy: -156.730671 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -545.388014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.388014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.251031 (E_RNA) where: Base-Base interactions energy: -403.032 where: short stacking energy: -155.043 Base-Backbone interact. energy: -0.001 local terms energy: -143.218423 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -49.104 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: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -545.179500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.179500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.738110 (E_RNA) where: Base-Base interactions energy: -406.691 where: short stacking energy: -156.539 Base-Backbone interact. energy: -0.641 local terms energy: -138.405904 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -51.496 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: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -520.790281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.790281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.621357 (E_RNA) where: Base-Base interactions energy: -386.010 where: short stacking energy: -141.449 Base-Backbone interact. energy: -0.295 local terms energy: -135.316283 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -44.302 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: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -512.081550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.081550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.376818 (E_RNA) where: Base-Base interactions energy: -383.777 where: short stacking energy: -144.917 Base-Backbone interact. energy: 0.083 local terms energy: -128.682913 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -581.125855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.125855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.351006 (E_RNA) where: Base-Base interactions energy: -413.559 where: short stacking energy: -158.250 Base-Backbone interact. energy: -0.138 local terms energy: -167.654314 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -584.619035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.619035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.865833 (E_RNA) where: Base-Base interactions energy: -418.001 where: short stacking energy: -163.305 Base-Backbone interact. energy: -0.002 local terms energy: -166.863691 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -49.509 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: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -566.752056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.752056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.864600 (E_RNA) where: Base-Base interactions energy: -411.320 where: short stacking energy: -157.621 Base-Backbone interact. energy: -0.001 local terms energy: -155.544174 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -573.275620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.275620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.476271 (E_RNA) where: Base-Base interactions energy: -420.857 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.001 local terms energy: -152.618548 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -49.957 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: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -581.578120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.578120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.807885 (E_RNA) where: Base-Base interactions energy: -423.376 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.001 local terms energy: -158.431464 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -51.759 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: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -548.268847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.268847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.588680 (E_RNA) where: Base-Base interactions energy: -401.684 where: short stacking energy: -152.846 Base-Backbone interact. energy: -0.001 local terms energy: -146.903799 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -48.374 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: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -555.673601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.673601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.942731 (E_RNA) where: Base-Base interactions energy: -405.282 where: short stacking energy: -152.626 Base-Backbone interact. energy: -0.001 local terms energy: -150.659061 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -47.242 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: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -531.386768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.386768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.335262 (E_RNA) where: Base-Base interactions energy: -397.884 where: short stacking energy: -153.988 Base-Backbone interact. energy: -0.636 local terms energy: -133.815503 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -539.686045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.686045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.811507 (E_RNA) where: Base-Base interactions energy: -402.047 where: short stacking energy: -153.913 Base-Backbone interact. energy: -0.165 local terms energy: -137.599814 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -519.312407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.312407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.085196 (E_RNA) where: Base-Base interactions energy: -385.381 where: short stacking energy: -149.408 Base-Backbone interact. energy: -0.181 local terms energy: -134.523885 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -49.164 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: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -593.244315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.244315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.573249 (E_RNA) where: Base-Base interactions energy: -424.308 where: short stacking energy: -165.538 Base-Backbone interact. energy: -0.001 local terms energy: -169.729260 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -585.599067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.599067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.717915 (E_RNA) where: Base-Base interactions energy: -426.723 where: short stacking energy: -162.965 Base-Backbone interact. energy: -0.240 local terms energy: -158.754608 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -48.937 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: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -573.855206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.855206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.281661 (E_RNA) where: Base-Base interactions energy: -416.774 where: short stacking energy: -156.551 Base-Backbone interact. energy: -0.002 local terms energy: -157.505467 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -583.828451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.828451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.463670 (E_RNA) where: Base-Base interactions energy: -430.111 where: short stacking energy: -168.427 Base-Backbone interact. energy: -0.001 local terms energy: -154.351784 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -558.020835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.020835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.366193 (E_RNA) where: Base-Base interactions energy: -403.563 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.001 local terms energy: -154.802944 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -49.926 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: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -558.705932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.705932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.237446 (E_RNA) where: Base-Base interactions energy: -416.354 where: short stacking energy: -161.481 Base-Backbone interact. energy: -0.001 local terms energy: -142.882994 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -49.125 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: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -568.347624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.347624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.501030 (E_RNA) where: Base-Base interactions energy: -419.983 where: short stacking energy: -166.823 Base-Backbone interact. energy: -0.241 local terms energy: -148.276892 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -50.725 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: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -550.077074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.077074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.413685 (E_RNA) where: Base-Base interactions energy: -398.280 where: short stacking energy: -154.906 Base-Backbone interact. energy: -0.042 local terms energy: -152.374388 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -530.700254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.700254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.366676 (E_RNA) where: Base-Base interactions energy: -386.474 where: short stacking energy: -145.980 Base-Backbone interact. energy: -0.124 local terms energy: -144.834999 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -537.112389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.112389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.998799 (E_RNA) where: Base-Base interactions energy: -403.227 where: short stacking energy: -157.217 Base-Backbone interact. energy: -0.008 local terms energy: -134.763668 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -47.110 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: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -595.230852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.230852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.703655 (E_RNA) where: Base-Base interactions energy: -422.135 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.003 local terms energy: -173.566020 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -50.313 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: 466 Temperature: 0.950000 Total energy: -586.256815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.256815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.741291 (E_RNA) where: Base-Base interactions energy: -421.677 where: short stacking energy: -163.216 Base-Backbone interact. energy: -0.001 local terms energy: -165.063045 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -581.820788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.820788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.953858 (E_RNA) where: Base-Base interactions energy: -425.744 where: short stacking energy: -163.559 Base-Backbone interact. energy: -0.001 local terms energy: -156.208508 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -50.194 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: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -580.954063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.954063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.558629 (E_RNA) where: Base-Base interactions energy: -425.224 where: short stacking energy: -161.174 Base-Backbone interact. energy: -0.002 local terms energy: -156.332583 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -560.850550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.850550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.286222 (E_RNA) where: Base-Base interactions energy: -417.882 where: short stacking energy: -163.259 Base-Backbone interact. energy: -0.002 local terms energy: -143.402505 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -553.012059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.012059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.247511 (E_RNA) where: Base-Base interactions energy: -399.934 where: short stacking energy: -158.586 Base-Backbone interact. energy: -0.001 local terms energy: -153.312172 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -553.009073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.009073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.148495 (E_RNA) where: Base-Base interactions energy: -397.531 where: short stacking energy: -155.601 Base-Backbone interact. energy: -0.003 local terms energy: -155.614225 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -47.820 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: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -543.703478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.703478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.962581 (E_RNA) where: Base-Base interactions energy: -400.374 where: short stacking energy: -151.274 Base-Backbone interact. energy: -0.001 local terms energy: -144.086876 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -533.055245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.055245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.605275 (E_RNA) where: Base-Base interactions energy: -388.356 where: short stacking energy: -146.273 Base-Backbone interact. energy: -0.002 local terms energy: -145.246902 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -47.075 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: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -535.757420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.757420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.584072 (E_RNA) where: Base-Base interactions energy: -391.448 where: short stacking energy: -155.167 Base-Backbone interact. energy: -0.002 local terms energy: -145.133961 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -591.485262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.485262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.761631 (E_RNA) where: Base-Base interactions energy: -423.576 where: short stacking energy: -163.168 Base-Backbone interact. energy: -0.002 local terms energy: -168.184129 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -51.911 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: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -584.301730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.301730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.395272 (E_RNA) where: Base-Base interactions energy: -427.825 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.240 local terms energy: -156.329438 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -52.074 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: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -578.069566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.069566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.328307 (E_RNA) where: Base-Base interactions energy: -424.505 where: short stacking energy: -166.466 Base-Backbone interact. energy: -0.000 local terms energy: -153.822922 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -576.673363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.673363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.931117 (E_RNA) where: Base-Base interactions energy: -416.029 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.239 local terms energy: -160.663456 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -562.619172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.619172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.899938 (E_RNA) where: Base-Base interactions energy: -415.899 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.002 local terms energy: -146.998311 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -49.433 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: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -557.357588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.357588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.703613 (E_RNA) where: Base-Base interactions energy: -410.551 where: short stacking energy: -164.931 Base-Backbone interact. energy: -0.054 local terms energy: -147.098731 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -540.958374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.958374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.359886 (E_RNA) where: Base-Base interactions energy: -396.524 where: short stacking energy: -148.651 Base-Backbone interact. energy: -0.220 local terms energy: -144.616010 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -44.713 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -544.391891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.391891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.764510 (E_RNA) where: Base-Base interactions energy: -405.508 where: short stacking energy: -163.441 Base-Backbone interact. energy: -0.002 local terms energy: -139.507677 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -523.235195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.235195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.166165 (E_RNA) where: Base-Base interactions energy: -378.902 where: short stacking energy: -150.790 Base-Backbone interact. energy: -0.056 local terms energy: -145.208311 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -539.119636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.119636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.449417 (E_RNA) where: Base-Base interactions energy: -403.820 where: short stacking energy: -160.031 Base-Backbone interact. energy: -0.170 local terms energy: -135.459047 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -591.521569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.521569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.742385 (E_RNA) where: Base-Base interactions energy: -431.481 where: short stacking energy: -169.542 Base-Backbone interact. energy: -0.003 local terms energy: -160.258189 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -577.700979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.700979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.964205 (E_RNA) where: Base-Base interactions energy: -428.188 where: short stacking energy: -168.719 Base-Backbone interact. energy: -0.001 local terms energy: -149.775082 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -572.935634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.935634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.619544 (E_RNA) where: Base-Base interactions energy: -421.492 where: short stacking energy: -166.468 Base-Backbone interact. energy: -0.012 local terms energy: -152.115514 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -47.315 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: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -574.265000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.265000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.516444 (E_RNA) where: Base-Base interactions energy: -418.477 where: short stacking energy: -167.466 Base-Backbone interact. energy: -0.009 local terms energy: -156.030780 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -572.353746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.353746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.682363 (E_RNA) where: Base-Base interactions energy: -416.804 where: short stacking energy: -159.929 Base-Backbone interact. energy: -0.050 local terms energy: -156.845838 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -52.178 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -547.836743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.836743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.113686 (E_RNA) where: Base-Base interactions energy: -407.960 where: short stacking energy: -157.106 Base-Backbone interact. energy: -0.004 local terms energy: -140.150134 where: bonds (distance) C4'-P energy: -9.520 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -548.634249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.634249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.069711 (E_RNA) where: Base-Base interactions energy: -413.432 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.001 local terms energy: -135.637340 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -46.364 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: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -541.206196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.206196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.566689 (E_RNA) where: Base-Base interactions energy: -402.883 where: short stacking energy: -152.750 Base-Backbone interact. energy: -0.001 local terms energy: -138.682691 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -524.000049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.000049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.547234 (E_RNA) where: Base-Base interactions energy: -402.364 where: short stacking energy: -156.345 Base-Backbone interact. energy: -0.160 local terms energy: -122.023784 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -44.501 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: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -530.658331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.658331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.337187 (E_RNA) where: Base-Base interactions energy: -393.883 where: short stacking energy: -153.710 Base-Backbone interact. energy: -0.003 local terms energy: -137.450687 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -599.992860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.992860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.420725 (E_RNA) where: Base-Base interactions energy: -437.978 where: short stacking energy: -171.150 Base-Backbone interact. energy: -0.280 local terms energy: -162.162581 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -49.629 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: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -590.878285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.878285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.090226 (E_RNA) where: Base-Base interactions energy: -432.600 where: short stacking energy: -165.111 Base-Backbone interact. energy: -0.001 local terms energy: -158.489361 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -50.810 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: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -570.854475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.854475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.473437 (E_RNA) where: Base-Base interactions energy: -421.201 where: short stacking energy: -162.016 Base-Backbone interact. energy: -0.018 local terms energy: -150.715380 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -574.509758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.509758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.862796 (E_RNA) where: Base-Base interactions energy: -419.277 where: short stacking energy: -167.392 Base-Backbone interact. energy: -0.001 local terms energy: -155.585513 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -48.876 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: 469 Temperature: 1.100000 Total energy: -574.555119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.555119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.919104 (E_RNA) where: Base-Base interactions energy: -411.584 where: short stacking energy: -159.230 Base-Backbone interact. energy: -0.238 local terms energy: -163.096468 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -555.294997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.294997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.130353 (E_RNA) where: Base-Base interactions energy: -398.922 where: short stacking energy: -151.403 Base-Backbone interact. energy: -0.001 local terms energy: -157.206633 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -50.245 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: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -550.281181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.281181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.720382 (E_RNA) where: Base-Base interactions energy: -402.921 where: short stacking energy: -152.708 Base-Backbone interact. energy: -0.242 local terms energy: -147.556781 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -48.578 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: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -530.556870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.556870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.164979 (E_RNA) where: Base-Base interactions energy: -389.065 where: short stacking energy: -152.396 Base-Backbone interact. energy: -0.001 local terms energy: -142.098607 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -525.654737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.654737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.203648 (E_RNA) where: Base-Base interactions energy: -395.625 where: short stacking energy: -154.473 Base-Backbone interact. energy: -0.032 local terms energy: -130.546147 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -46.764 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: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -529.890470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.890470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.636249 (E_RNA) where: Base-Base interactions energy: -382.847 where: short stacking energy: -147.461 Base-Backbone interact. energy: -0.031 local terms energy: -147.757706 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -49.085 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: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -586.876389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.876389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.089374 (E_RNA) where: Base-Base interactions energy: -425.768 where: short stacking energy: -170.349 Base-Backbone interact. energy: -0.001 local terms energy: -161.320463 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -580.289899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.289899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.813414 (E_RNA) where: Base-Base interactions energy: -418.953 where: short stacking energy: -162.447 Base-Backbone interact. energy: -0.004 local terms energy: -161.856392 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -584.589726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.589726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.892090 (E_RNA) where: Base-Base interactions energy: -418.140 where: short stacking energy: -164.438 Base-Backbone interact. energy: -0.001 local terms energy: -166.751840 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -560.594490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.594490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.824416 (E_RNA) where: Base-Base interactions energy: -416.279 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.004 local terms energy: -146.048096 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -569.306819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.306819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.674971 (E_RNA) where: Base-Base interactions energy: -418.102 where: short stacking energy: -167.634 Base-Backbone interact. energy: -0.007 local terms energy: -151.565980 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -546.382793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.382793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.806262 (E_RNA) where: Base-Base interactions energy: -399.400 where: short stacking energy: -149.934 Base-Backbone interact. energy: -0.575 local terms energy: -146.830881 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -46.164 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: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -542.308453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.308453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.183904 (E_RNA) where: Base-Base interactions energy: -403.092 where: short stacking energy: -159.018 Base-Backbone interact. energy: -0.471 local terms energy: -140.284354 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -552.360703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.360703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.746038 (E_RNA) where: Base-Base interactions energy: -407.250 where: short stacking energy: -156.476 Base-Backbone interact. energy: -0.004 local terms energy: -145.492309 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -528.698259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.698259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.852268 (E_RNA) where: Base-Base interactions energy: -388.587 where: short stacking energy: -149.247 Base-Backbone interact. energy: -0.001 local terms energy: -140.264017 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -48.335 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: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -525.509692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.509692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.829554 (E_RNA) where: Base-Base interactions energy: -394.712 where: short stacking energy: -150.599 Base-Backbone interact. energy: -0.013 local terms energy: -131.104486 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -47.471 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: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -588.814307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.814307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.930862 (E_RNA) where: Base-Base interactions energy: -430.014 where: short stacking energy: -166.865 Base-Backbone interact. energy: -0.591 local terms energy: -158.325334 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -586.792869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.792869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.884651 (E_RNA) where: Base-Base interactions energy: -420.535 where: short stacking energy: -162.774 Base-Backbone interact. energy: -0.000 local terms energy: -166.349329 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -51.193 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: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -574.830646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.830646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.031570 (E_RNA) where: Base-Base interactions energy: -422.568 where: short stacking energy: -162.355 Base-Backbone interact. energy: -0.001 local terms energy: -154.684976 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.222 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -576.504840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.504840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.922472 (E_RNA) where: Base-Base interactions energy: -424.122 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.043 local terms energy: -152.757434 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -557.733650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.733650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.231295 (E_RNA) where: Base-Base interactions energy: -406.954 where: short stacking energy: -159.961 Base-Backbone interact. energy: -0.191 local terms energy: -151.086562 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -548.157416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.157416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.550158 (E_RNA) where: Base-Base interactions energy: -404.782 where: short stacking energy: -151.995 Base-Backbone interact. energy: -0.002 local terms energy: -143.766814 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -536.620800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.620800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.100955 (E_RNA) where: Base-Base interactions energy: -393.111 where: short stacking energy: -148.783 Base-Backbone interact. energy: -0.005 local terms energy: -143.985240 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -47.107 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: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -552.898875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.898875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.552114 (E_RNA) where: Base-Base interactions energy: -398.621 where: short stacking energy: -151.959 Base-Backbone interact. energy: -0.022 local terms energy: -154.908357 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -47.690 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: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -538.813017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.813017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.951606 (E_RNA) where: Base-Base interactions energy: -394.580 where: short stacking energy: -144.039 Base-Backbone interact. energy: -0.487 local terms energy: -143.884971 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -46.120 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: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -528.342121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.342121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.886186 (E_RNA) where: Base-Base interactions energy: -397.176 where: short stacking energy: -152.597 Base-Backbone interact. energy: -0.004 local terms energy: -131.706080 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -597.032682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.032682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.414889 (E_RNA) where: Base-Base interactions energy: -428.782 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.000 local terms energy: -168.632429 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -592.484191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.484191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.748516 (E_RNA) where: Base-Base interactions energy: -422.789 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.003 local terms energy: -169.956539 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -582.328353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.328353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.480948 (E_RNA) where: Base-Base interactions energy: -421.570 where: short stacking energy: -163.527 Base-Backbone interact. energy: -0.001 local terms energy: -160.910437 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -571.390394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.390394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.053798 (E_RNA) where: Base-Base interactions energy: -414.624 where: short stacking energy: -157.530 Base-Backbone interact. energy: -0.004 local terms energy: -157.426504 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -559.349729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.349729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.568102 (E_RNA) where: Base-Base interactions energy: -409.265 where: short stacking energy: -157.488 Base-Backbone interact. energy: -0.007 local terms energy: -150.295785 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -50.404 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: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -536.184610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.184610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.801877 (E_RNA) where: Base-Base interactions energy: -399.958 where: short stacking energy: -155.431 Base-Backbone interact. energy: -0.002 local terms energy: -136.841652 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -44.246 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: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -553.185772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.185772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.312298 (E_RNA) where: Base-Base interactions energy: -414.336 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.290 local terms energy: -138.686871 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -50.088 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: 8, replica: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -526.386391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.386391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.584556 (E_RNA) where: Base-Base interactions energy: -385.816 where: short stacking energy: -146.063 Base-Backbone interact. energy: -0.287 local terms energy: -140.788466 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -535.299179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.299179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.464215 (E_RNA) where: Base-Base interactions energy: -402.680 where: short stacking energy: -153.287 Base-Backbone interact. energy: -0.005 local terms energy: -132.972474 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -531.360483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.360483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.658919 (E_RNA) where: Base-Base interactions energy: -394.255 where: short stacking energy: -149.395 Base-Backbone interact. energy: -0.004 local terms energy: -137.399960 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -594.019048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.019048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.348790 (E_RNA) where: Base-Base interactions energy: -426.398 where: short stacking energy: -167.810 Base-Backbone interact. energy: -0.006 local terms energy: -167.944816 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -52.452 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: 473 Temperature: 0.950000 Total energy: -583.399342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.399342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.556304 (E_RNA) where: Base-Base interactions energy: -423.672 where: short stacking energy: -164.180 Base-Backbone interact. energy: -0.002 local terms energy: -159.882868 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -584.416563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.416563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.572021 (E_RNA) where: Base-Base interactions energy: -421.777 where: short stacking energy: -166.503 Base-Backbone interact. energy: -0.001 local terms energy: -162.794458 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -562.201918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.201918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.443793 (E_RNA) where: Base-Base interactions energy: -409.048 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.305 local terms energy: -153.090314 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -49.602 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: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -567.875841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.875841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.186026 (E_RNA) where: Base-Base interactions energy: -415.860 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.001 local terms energy: -152.325502 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -560.447642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.447642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.924571 (E_RNA) where: Base-Base interactions energy: -414.548 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.156 local terms energy: -146.220313 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -545.412316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.412316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.907631 (E_RNA) where: Base-Base interactions energy: -393.325 where: short stacking energy: -149.149 Base-Backbone interact. energy: -0.000 local terms energy: -152.582557 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -45.824 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: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -546.146515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.146515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.605686 (E_RNA) where: Base-Base interactions energy: -405.615 where: short stacking energy: -154.178 Base-Backbone interact. energy: -0.080 local terms energy: -140.910441 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -521.936287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.936287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.284276 (E_RNA) where: Base-Base interactions energy: -389.140 where: short stacking energy: -150.296 Base-Backbone interact. energy: -0.556 local terms energy: -132.587903 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -44.714 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: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -526.013279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.013279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.271058 (E_RNA) where: Base-Base interactions energy: -396.269 where: short stacking energy: -147.865 Base-Backbone interact. energy: -0.012 local terms energy: -129.989870 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -49.916 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: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -594.068477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.068477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.144743 (E_RNA) where: Base-Base interactions energy: -431.776 where: short stacking energy: -169.464 Base-Backbone interact. energy: -0.122 local terms energy: -162.246308 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -51.118 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: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -590.575001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.575001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.880434 (E_RNA) where: Base-Base interactions energy: -428.482 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.578 local terms energy: -161.820845 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -51.419 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: 474 Temperature: 1.000000 Total energy: -570.425660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.425660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.981700 (E_RNA) where: Base-Base interactions energy: -417.248 where: short stacking energy: -160.480 Base-Backbone interact. energy: -0.045 local terms energy: -153.688988 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -49.687 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: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -572.499168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.499168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.778489 (E_RNA) where: Base-Base interactions energy: -425.452 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.001 local terms energy: -147.325244 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -49.007 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: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -566.404014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.404014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.719210 (E_RNA) where: Base-Base interactions energy: -414.218 where: short stacking energy: -161.127 Base-Backbone interact. energy: -0.454 local terms energy: -153.175509 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -565.756796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.756796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.013174 (E_RNA) where: Base-Base interactions energy: -412.356 where: short stacking energy: -162.034 Base-Backbone interact. energy: -0.042 local terms energy: -153.615383 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -547.656939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.656939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.896341 (E_RNA) where: Base-Base interactions energy: -397.898 where: short stacking energy: -152.275 Base-Backbone interact. energy: -0.021 local terms energy: -149.977962 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -542.631764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.631764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.219776 (E_RNA) where: Base-Base interactions energy: -396.642 where: short stacking energy: -150.022 Base-Backbone interact. energy: -0.001 local terms energy: -146.576707 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -44.215 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -526.486853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.486853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.765168 (E_RNA) where: Base-Base interactions energy: -394.962 where: short stacking energy: -150.496 Base-Backbone interact. energy: -0.006 local terms energy: -132.289662 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -43.627 Dist. restrs. and SS energy: 0.278 (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: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -521.703366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.703366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.219049 (E_RNA) where: Base-Base interactions energy: -393.349 where: short stacking energy: -152.540 Base-Backbone interact. energy: -0.168 local terms energy: -128.702675 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -46.362 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: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -594.729377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.729377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.083242 (E_RNA) where: Base-Base interactions energy: -430.944 where: short stacking energy: -168.070 Base-Backbone interact. energy: -0.122 local terms energy: -164.017203 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -590.447484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.447484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.562704 (E_RNA) where: Base-Base interactions energy: -425.362 where: short stacking energy: -161.824 Base-Backbone interact. energy: -0.007 local terms energy: -165.194290 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -47.849 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: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -579.662779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.662779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.816300 (E_RNA) where: Base-Base interactions energy: -423.237 where: short stacking energy: -164.926 Base-Backbone interact. energy: -0.030 local terms energy: -156.548807 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -566.942959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.942959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.143140 (E_RNA) where: Base-Base interactions energy: -419.610 where: short stacking energy: -162.690 Base-Backbone interact. energy: -0.158 local terms energy: -147.375082 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -48.728 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: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -566.369555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.369555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.933702 (E_RNA) where: Base-Base interactions energy: -410.403 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.001 local terms energy: -156.529640 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -549.237483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.237483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.290845 (E_RNA) where: Base-Base interactions energy: -407.809 where: short stacking energy: -153.990 Base-Backbone interact. energy: -0.001 local terms energy: -141.783434 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -563.346494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.346494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.765225 (E_RNA) where: Base-Base interactions energy: -404.920 where: short stacking energy: -160.670 Base-Backbone interact. energy: -0.002 local terms energy: -158.843301 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -529.024405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.024405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.859248 (E_RNA) where: Base-Base interactions energy: -394.572 where: short stacking energy: -150.553 Base-Backbone interact. energy: -0.029 local terms energy: -135.257913 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -43.096 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -523.569145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.569145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.025759 (E_RNA) where: Base-Base interactions energy: -390.420 where: short stacking energy: -148.330 Base-Backbone interact. energy: -0.002 local terms energy: -134.709438 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -529.381328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.381328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.837932 (E_RNA) where: Base-Base interactions energy: -384.283 where: short stacking energy: -150.794 Base-Backbone interact. energy: -0.028 local terms energy: -145.526605 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -48.986 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: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -592.176917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.176917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.386352 (E_RNA) where: Base-Base interactions energy: -423.214 where: short stacking energy: -166.102 Base-Backbone interact. energy: -0.001 local terms energy: -169.171499 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -52.392 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: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -588.068772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.068772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.322639 (E_RNA) where: Base-Base interactions energy: -420.236 where: short stacking energy: -159.970 Base-Backbone interact. energy: -0.008 local terms energy: -168.079536 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -51.415 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: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -575.752182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.752182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.021542 (E_RNA) where: Base-Base interactions energy: -422.035 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.002 local terms energy: -153.984755 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -48.301 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: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -571.993380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.993380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.389360 (E_RNA) where: Base-Base interactions energy: -420.589 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.001 local terms energy: -152.076813 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -559.635825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.635825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.098330 (E_RNA) where: Base-Base interactions energy: -408.506 where: short stacking energy: -157.560 Base-Backbone interact. energy: -0.292 local terms energy: -151.300442 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -48.287 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: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -565.326791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.326791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.831672 (E_RNA) where: Base-Base interactions energy: -412.956 where: short stacking energy: -158.824 Base-Backbone interact. energy: -0.000 local terms energy: -152.875010 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -50.835 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: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -537.430255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.430255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.836230 (E_RNA) where: Base-Base interactions energy: -410.267 where: short stacking energy: -157.483 Base-Backbone interact. energy: -0.010 local terms energy: -127.559497 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -46.994 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: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -547.645115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.645115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.912535 (E_RNA) where: Base-Base interactions energy: -398.743 where: short stacking energy: -149.418 Base-Backbone interact. energy: -0.211 local terms energy: -148.958544 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -541.879788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.879788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.657124 (E_RNA) where: Base-Base interactions energy: -391.104 where: short stacking energy: -152.874 Base-Backbone interact. energy: -0.004 local terms energy: -151.549232 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -517.747204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.747204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.144127 (E_RNA) where: Base-Base interactions energy: -381.650 where: short stacking energy: -140.481 Base-Backbone interact. energy: -0.003 local terms energy: -137.716744 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -587.946899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.946899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.192100 (E_RNA) where: Base-Base interactions energy: -419.882 where: short stacking energy: -162.643 Base-Backbone interact. energy: -0.165 local terms energy: -168.145010 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -50.638 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: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -591.176752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.176752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.599756 (E_RNA) where: Base-Base interactions energy: -417.151 where: short stacking energy: -160.808 Base-Backbone interact. energy: -0.046 local terms energy: -174.403375 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -50.773 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: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -581.591177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.591177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.949341 (E_RNA) where: Base-Base interactions energy: -421.802 where: short stacking energy: -161.886 Base-Backbone interact. energy: -0.003 local terms energy: -160.596973 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -566.161626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.161626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.522237 (E_RNA) where: Base-Base interactions energy: -412.865 where: short stacking energy: -163.115 Base-Backbone interact. energy: -0.002 local terms energy: -153.655778 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -50.250 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: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -560.446897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.446897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.702100 (E_RNA) where: Base-Base interactions energy: -412.095 where: short stacking energy: -157.281 Base-Backbone interact. energy: -0.001 local terms energy: -149.391474 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -572.973449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.973449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.310215 (E_RNA) where: Base-Base interactions energy: -417.942 where: short stacking energy: -166.948 Base-Backbone interact. energy: -0.001 local terms energy: -155.366397 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -546.724641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.724641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.652100 (E_RNA) where: Base-Base interactions energy: -408.175 where: short stacking energy: -154.156 Base-Backbone interact. energy: -0.001 local terms energy: -139.476420 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -46.007 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -551.518883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.518883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.824584 (E_RNA) where: Base-Base interactions energy: -408.039 where: short stacking energy: -161.846 Base-Backbone interact. energy: -0.004 local terms energy: -143.781630 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -49.074 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: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -538.967864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.967864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.523915 (E_RNA) where: Base-Base interactions energy: -397.178 where: short stacking energy: -149.722 Base-Backbone interact. energy: 0.181 local terms energy: -142.527206 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -48.395 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: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -523.985963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.985963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.152767 (E_RNA) where: Base-Base interactions energy: -393.516 where: short stacking energy: -149.905 Base-Backbone interact. energy: -0.339 local terms energy: -130.298049 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -45.885 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: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -588.959502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.959502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.039831 (E_RNA) where: Base-Base interactions energy: -423.628 where: short stacking energy: -164.807 Base-Backbone interact. energy: -0.002 local terms energy: -165.410408 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -587.532519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.532519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.890203 (E_RNA) where: Base-Base interactions energy: -430.711 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.001 local terms energy: -157.177776 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -48.218 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: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -582.262803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.262803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.340495 (E_RNA) where: Base-Base interactions energy: -414.743 where: short stacking energy: -160.535 Base-Backbone interact. energy: -0.280 local terms energy: -167.317313 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -52.504 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: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -571.939505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.939505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.038415 (E_RNA) where: Base-Base interactions energy: -412.147 where: short stacking energy: -160.405 Base-Backbone interact. energy: -0.001 local terms energy: -159.889905 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -575.266230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.266230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.521888 (E_RNA) where: Base-Base interactions energy: -419.220 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.240 local terms energy: -156.061770 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -50.105 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: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -552.248059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.248059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.518662 (E_RNA) where: Base-Base interactions energy: -401.111 where: short stacking energy: -150.887 Base-Backbone interact. energy: -0.001 local terms energy: -151.407035 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -564.407434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.407434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.838293 (E_RNA) where: Base-Base interactions energy: -409.030 where: short stacking energy: -153.589 Base-Backbone interact. energy: -0.234 local terms energy: -155.574649 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -47.845 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: 478 Temperature: 1.250000 Total energy: -542.530503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.530503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.003807 (E_RNA) where: Base-Base interactions energy: -402.765 where: short stacking energy: -153.029 Base-Backbone interact. energy: -0.215 local terms energy: -140.024587 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -532.343366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.343366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.875370 (E_RNA) where: Base-Base interactions energy: -400.568 where: short stacking energy: -150.767 Base-Backbone interact. energy: 0.665 local terms energy: -132.972473 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -9.919 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -48.429 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: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -541.250653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.250653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.598206 (E_RNA) where: Base-Base interactions energy: -403.368 where: short stacking energy: -153.596 Base-Backbone interact. energy: -0.003 local terms energy: -138.227242 where: bonds (distance) C4'-P energy: -12.651 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -599.601276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.601276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.812309 (E_RNA) where: Base-Base interactions energy: -424.712 where: short stacking energy: -165.861 Base-Backbone interact. energy: -0.043 local terms energy: -175.057328 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -53.419 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -582.144000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.144000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.906467 (E_RNA) where: Base-Base interactions energy: -421.979 where: short stacking energy: -164.621 Base-Backbone interact. energy: -0.007 local terms energy: -160.920612 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -48.202 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: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -585.007229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.007229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.271240 (E_RNA) where: Base-Base interactions energy: -420.901 where: short stacking energy: -167.724 Base-Backbone interact. energy: -0.001 local terms energy: -164.369889 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -578.586054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.586054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.997654 (E_RNA) where: Base-Base interactions energy: -425.520 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.001 local terms energy: -153.476643 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -569.439388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.439388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.904928 (E_RNA) where: Base-Base interactions energy: -420.307 where: short stacking energy: -160.970 Base-Backbone interact. energy: -0.001 local terms energy: -149.596681 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -51.619 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: 6, replica: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -564.392841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.392841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.642250 (E_RNA) where: Base-Base interactions energy: -406.936 where: short stacking energy: -158.184 Base-Backbone interact. energy: -0.122 local terms energy: -157.584126 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -544.989981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.989981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.448455 (E_RNA) where: Base-Base interactions energy: -408.954 where: short stacking energy: -159.947 Base-Backbone interact. energy: -0.006 local terms energy: -136.488259 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -49.110 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: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -533.524268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.524268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.197951 (E_RNA) where: Base-Base interactions energy: -391.451 where: short stacking energy: -146.297 Base-Backbone interact. energy: -0.022 local terms energy: -142.725505 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -49.631 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: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -546.242065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.242065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.065524 (E_RNA) where: Base-Base interactions energy: -398.158 where: short stacking energy: -159.114 Base-Backbone interact. energy: -0.148 local terms energy: -148.759603 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -550.335064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.335064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.128529 (E_RNA) where: Base-Base interactions energy: -393.856 where: short stacking energy: -151.028 Base-Backbone interact. energy: -0.155 local terms energy: -157.117437 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -588.781878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.781878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.873771 (E_RNA) where: Base-Base interactions energy: -424.964 where: short stacking energy: -162.261 Base-Backbone interact. energy: -0.280 local terms energy: -163.628926 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -49.124 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: 480 Temperature: 0.950000 Total energy: -590.417753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.417753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.635782 (E_RNA) where: Base-Base interactions energy: -423.801 where: short stacking energy: -168.364 Base-Backbone interact. energy: -0.001 local terms energy: -166.833747 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -50.712 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: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -585.699539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.699539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.839134 (E_RNA) where: Base-Base interactions energy: -425.010 where: short stacking energy: -166.261 Base-Backbone interact. energy: -0.001 local terms energy: -160.828720 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -50.367 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: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -574.990131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.990131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.350299 (E_RNA) where: Base-Base interactions energy: -419.757 where: short stacking energy: -169.753 Base-Backbone interact. energy: -0.000 local terms energy: -155.593016 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -556.437191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.437191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.844108 (E_RNA) where: Base-Base interactions energy: -408.359 where: short stacking energy: -155.906 Base-Backbone interact. energy: -0.003 local terms energy: -148.482569 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -47.244 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: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -573.789078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.789078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.156683 (E_RNA) where: Base-Base interactions energy: -412.435 where: short stacking energy: -161.995 Base-Backbone interact. energy: -0.004 local terms energy: -162.217087 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.368 (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: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -551.422750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.422750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.001190 (E_RNA) where: Base-Base interactions energy: -401.659 where: short stacking energy: -154.956 Base-Backbone interact. energy: -0.002 local terms energy: -150.340600 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -49.522 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: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -540.390041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.390041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.865245 (E_RNA) where: Base-Base interactions energy: -387.745 where: short stacking energy: -148.602 Base-Backbone interact. energy: -0.413 local terms energy: -152.707879 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -49.066 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: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -556.131813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.131813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.532230 (E_RNA) where: Base-Base interactions energy: -407.062 where: short stacking energy: -157.531 Base-Backbone interact. energy: -0.172 local terms energy: -149.298093 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -48.550 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: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -525.240460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.240460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.635611 (E_RNA) where: Base-Base interactions energy: -380.848 where: short stacking energy: -144.684 Base-Backbone interact. energy: -0.083 local terms energy: -144.704288 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -45.904 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) out arg RESULTS//1/ID_560-81831074_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: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -596.963483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.963483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.278251 (E_RNA) where: Base-Base interactions energy: -427.761 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.010 local terms energy: -169.507754 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -49.870 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: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -594.062628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.062628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.211853 (E_RNA) where: Base-Base interactions energy: -423.170 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.015 local terms energy: -171.167878 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -586.568175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.568175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.027017 (E_RNA) where: Base-Base interactions energy: -431.854 where: short stacking energy: -172.181 Base-Backbone interact. energy: -0.001 local terms energy: -155.172281 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -51.130 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: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -579.022072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.022072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.338593 (E_RNA) where: Base-Base interactions energy: -422.083 where: short stacking energy: -165.926 Base-Backbone interact. energy: -0.043 local terms energy: -157.212432 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -51.694 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: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -560.246293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.246293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.540174 (E_RNA) where: Base-Base interactions energy: -416.305 where: short stacking energy: -161.466 Base-Backbone interact. energy: -0.158 local terms energy: -144.077450 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -48.923 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: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -553.677441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.677441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.778760 (E_RNA) where: Base-Base interactions energy: -414.048 where: short stacking energy: -157.865 Base-Backbone interact. energy: -0.042 local terms energy: -139.689567 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -558.428310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.428310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.068970 (E_RNA) where: Base-Base interactions energy: -404.195 where: short stacking energy: -148.648 Base-Backbone interact. energy: 0.152 local terms energy: -155.025460 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -544.445328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.445328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.855039 (E_RNA) where: Base-Base interactions energy: -395.037 where: short stacking energy: -150.372 Base-Backbone interact. energy: -0.017 local terms energy: -149.801876 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -522.822796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.822796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.305696 (E_RNA) where: Base-Base interactions energy: -387.873 where: short stacking energy: -149.984 Base-Backbone interact. energy: -0.004 local terms energy: -135.427958 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -528.889344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.889344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.091980 (E_RNA) where: Base-Base interactions energy: -388.703 where: short stacking energy: -152.143 Base-Backbone interact. energy: -0.002 local terms energy: -140.386178 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -47.625 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)