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/H40-f0667476/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H40-f0667476/inputs/seq.fa: 2 curr_seq: _UACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUA 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/H40-f0667476/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H40-f0667476/inputs/seq.fa: 2 curr_seq: _UACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUA 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/H40-f0667476/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H40-f0667476/inputs/seq.fa: 2 curr_seq: _UACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUA 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/H40-f0667476/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H40-f0667476/inputs/seq.fa: 2 curr_seq: _UACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUA 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/H40-f0667476/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H40-f0667476/inputs/seq.fa: 2 curr_seq: _UACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUA 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/H40-f0667476/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H40-f0667476/inputs/seq.fa: 2 curr_seq: _UACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUA 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/H40-f0667476/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H40-f0667476/inputs/seq.fa: 2 curr_seq: _UACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUA 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/H40-f0667476/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H40-f0667476/inputs/seq.fa: 2 curr_seq: _UACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUA 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/H40-f0667476/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H40-f0667476/inputs/seq.fa: 2 curr_seq: _UACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUA 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/H40-f0667476/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H40-f0667476/inputs/seq.fa: 2 curr_seq: _UACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUA 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: 648.814006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.814006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.919927 (E_RNA) where: Base-Base interactions energy: -7.070 where: short stacking energy: -7.070 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: 755.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.421 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 648.814006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.814006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.919927 (E_RNA) where: Base-Base interactions energy: -7.070 where: short stacking energy: -7.070 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: 755.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.421 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 648.814006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.814006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.919927 (E_RNA) where: Base-Base interactions energy: -7.070 where: short stacking energy: -7.070 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: 755.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.421 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 648.814006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.814006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.919927 (E_RNA) where: Base-Base interactions energy: -7.070 where: short stacking energy: -7.070 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: 755.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.421 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 648.814006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.814006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.919927 (E_RNA) where: Base-Base interactions energy: -7.070 where: short stacking energy: -7.070 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: 755.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.421 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 648.814006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.814006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.919927 (E_RNA) where: Base-Base interactions energy: -7.070 where: short stacking energy: -7.070 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: 755.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.421 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 648.814006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.814006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.919927 (E_RNA) where: Base-Base interactions energy: -7.070 where: short stacking energy: -7.070 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: 755.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.421 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 648.814006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.814006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.919927 (E_RNA) where: Base-Base interactions energy: -7.070 where: short stacking energy: -7.070 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: 755.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.421 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 648.814006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.814006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.919927 (E_RNA) where: Base-Base interactions energy: -7.070 where: short stacking energy: -7.070 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: 755.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.421 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 648.814006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.814006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.919927 (E_RNA) where: Base-Base interactions energy: -7.070 where: short stacking energy: -7.070 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: 755.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.421 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -414.267541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.267541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.345075 (E_RNA) where: Base-Base interactions energy: -294.178 where: short stacking energy: -106.776 Base-Backbone interact. energy: -0.007 local terms energy: -134.784033 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -30.196 Dist. restrs. and SS energy: 13.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -353.213284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.213284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.663314 (E_RNA) where: Base-Base interactions energy: -248.747 where: short stacking energy: -96.461 Base-Backbone interact. energy: -1.623 local terms energy: -110.946755 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -24.524 Dist. restrs. and SS energy: 7.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -324.410541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.410541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.863286 (E_RNA) where: Base-Base interactions energy: -233.893 where: short stacking energy: -80.061 Base-Backbone interact. energy: -0.541 local terms energy: -104.396326 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -19.224 Dist. restrs. and SS energy: 11.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.967 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -316.928572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.928572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.993563 (E_RNA) where: Base-Base interactions energy: -218.514 where: short stacking energy: -72.195 Base-Backbone interact. energy: 0.241 local terms energy: -107.746775 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -19.068 Dist. restrs. and SS energy: 9.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -308.668611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.668611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.064334 (E_RNA) where: Base-Base interactions energy: -222.282 where: short stacking energy: -93.269 Base-Backbone interact. energy: -0.555 local terms energy: -113.313097 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -21.164 Dist. restrs. and SS energy: 23.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.086 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -316.379174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.379174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.048427 (E_RNA) where: Base-Base interactions energy: -233.248 where: short stacking energy: -91.631 Base-Backbone interact. energy: 0.252 local terms energy: -99.052362 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -24.214 Dist. restrs. and SS energy: 15.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -388.997350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.997350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.319918 (E_RNA) where: Base-Base interactions energy: -279.403 where: short stacking energy: -103.124 Base-Backbone interact. energy: -0.600 local terms energy: -120.316375 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -24.664 Dist. restrs. and SS energy: 11.323 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -320.259834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.259834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.553520 (E_RNA) where: Base-Base interactions energy: -227.495 where: short stacking energy: -89.331 Base-Backbone interact. energy: -0.773 local terms energy: -109.627750 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -20.867 Dist. restrs. and SS energy: 16.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -221.753594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.753594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.852817 (E_RNA) where: Base-Base interactions energy: -149.250 where: short stacking energy: -54.676 Base-Backbone interact. energy: -0.276 local terms energy: -87.326655 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -9.822 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -14.298 Dist. restrs. and SS energy: 15.099 (S_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: -250.644942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.644942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.824433 (E_RNA) where: Base-Base interactions energy: -181.273 where: short stacking energy: -76.859 Base-Backbone interact. energy: -0.346 local terms energy: -90.205788 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -19.937 Dist. restrs. and SS energy: 21.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -438.121571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.121571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.171750 (E_RNA) where: Base-Base interactions energy: -306.740 where: short stacking energy: -112.900 Base-Backbone interact. energy: -0.015 local terms energy: -142.417549 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -26.549 Dist. restrs. and SS energy: 11.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -363.623523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.623523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.453369 (E_RNA) where: Base-Base interactions energy: -261.421 where: short stacking energy: -103.372 Base-Backbone interact. energy: 0.055 local terms energy: -120.087307 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -20.023 Dist. restrs. and SS energy: 17.830 (S_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: -378.204799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.204799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.008007 (E_RNA) where: Base-Base interactions energy: -275.134 where: short stacking energy: -112.460 Base-Backbone interact. energy: 0.743 local terms energy: -118.617114 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -23.714 Dist. restrs. and SS energy: 14.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -365.837685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.837685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.637215 (E_RNA) where: Base-Base interactions energy: -250.930 where: short stacking energy: -94.496 Base-Backbone interact. energy: -0.405 local terms energy: -130.514071 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -32.645 Dist. restrs. and SS energy: 14.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -352.699677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.699677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.126363 (E_RNA) where: Base-Base interactions energy: -249.750 where: short stacking energy: -102.507 Base-Backbone interact. energy: -0.104 local terms energy: -113.271731 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -29.046 Dist. restrs. and SS energy: 10.427 (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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -395.378287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.378287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.813555 (E_RNA) where: Base-Base interactions energy: -296.007 where: short stacking energy: -105.101 Base-Backbone interact. energy: -0.456 local terms energy: -107.350777 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -23.360 Dist. restrs. and SS energy: 8.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -358.095838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.095838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.765803 (E_RNA) where: Base-Base interactions energy: -248.992 where: short stacking energy: -93.643 Base-Backbone interact. energy: 1.941 local terms energy: -118.714871 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -21.364 Dist. restrs. and SS energy: 7.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -378.042767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.042767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.919883 (E_RNA) where: Base-Base interactions energy: -273.638 where: short stacking energy: -106.692 Base-Backbone interact. energy: -0.202 local terms energy: -115.080013 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -6.705 tors. eta vs tors. theta energy: -28.870 Dist. restrs. and SS energy: 10.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -282.003200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.003200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.667671 (E_RNA) where: Base-Base interactions energy: -206.324 where: short stacking energy: -79.696 Base-Backbone interact. energy: -0.747 local terms energy: -90.596733 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -11.390 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -16.160 Dist. restrs. and SS energy: 15.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -343.847181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.847181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.906867 (E_RNA) where: Base-Base interactions energy: -270.709 where: short stacking energy: -105.034 Base-Backbone interact. energy: -0.367 local terms energy: -88.807507 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -24.099 Dist. restrs. and SS energy: 15.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -421.392086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.392086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.278015 (E_RNA) where: Base-Base interactions energy: -303.570 where: short stacking energy: -119.013 Base-Backbone interact. energy: 0.551 local terms energy: -130.258496 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -30.999 Dist. restrs. and SS energy: 11.886 (S_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: 4 Temperature: 0.950000 Total energy: -415.648766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.648766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.385844 (E_RNA) where: Base-Base interactions energy: -309.018 where: short stacking energy: -117.859 Base-Backbone interact. energy: 0.940 local terms energy: -121.362541 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 13.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -397.007980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.007980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.933413 (E_RNA) where: Base-Base interactions energy: -280.077 where: short stacking energy: -115.075 Base-Backbone interact. energy: -2.090 local terms energy: -134.767097 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -29.734 Dist. restrs. and SS energy: 19.925 (S_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: -377.160138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.160138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.246402 (E_RNA) where: Base-Base interactions energy: -274.058 where: short stacking energy: -106.388 Base-Backbone interact. energy: -0.596 local terms energy: -114.883988 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -24.859 Dist. restrs. and SS energy: 11.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -427.696141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.696141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.165542 (E_RNA) where: Base-Base interactions energy: -320.325 where: short stacking energy: -119.733 Base-Backbone interact. energy: -0.320 local terms energy: -117.520257 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -29.041 Dist. restrs. and SS energy: 10.469 (S_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: 4 Temperature: 1.150000 Total energy: -366.705949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.705949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.559339 (E_RNA) where: Base-Base interactions energy: -268.886 where: short stacking energy: -86.521 Base-Backbone interact. energy: -0.976 local terms energy: -113.697151 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -24.724 Dist. restrs. and SS energy: 16.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -383.455408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.455408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.476280 (E_RNA) where: Base-Base interactions energy: -276.394 where: short stacking energy: -104.447 Base-Backbone interact. energy: -1.002 local terms energy: -114.080807 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -26.171 Dist. restrs. and SS energy: 8.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -380.793680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.793680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.831559 (E_RNA) where: Base-Base interactions energy: -275.940 where: short stacking energy: -101.396 Base-Backbone interact. energy: -0.090 local terms energy: -118.832763 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -24.791 Dist. restrs. and SS energy: 14.038 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -329.748983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.748983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.999036 (E_RNA) where: Base-Base interactions energy: -241.227 where: short stacking energy: -93.472 Base-Backbone interact. energy: -0.238 local terms energy: -105.657246 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -29.178 Dist. restrs. and SS energy: 17.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -374.351555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.351555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.571830 (E_RNA) where: Base-Base interactions energy: -274.178 where: short stacking energy: -90.863 Base-Backbone interact. energy: -0.577 local terms energy: -112.262538 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -29.506 Dist. restrs. and SS energy: 10.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.445 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -437.363803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.363803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.526174 (E_RNA) where: Base-Base interactions energy: -309.791 where: short stacking energy: -121.500 Base-Backbone interact. energy: -0.167 local terms energy: -136.567929 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -28.817 Dist. restrs. and SS energy: 9.162 (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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -413.682767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.682767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.550988 (E_RNA) where: Base-Base interactions energy: -304.541 where: short stacking energy: -127.428 Base-Backbone interact. energy: -0.230 local terms energy: -130.083380 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -28.147 Dist. restrs. and SS energy: 20.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -443.737534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.737534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.621010 (E_RNA) where: Base-Base interactions energy: -327.584 where: short stacking energy: -119.872 Base-Backbone interact. energy: -0.037 local terms energy: -123.000626 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: 6.883 (S_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: -445.462479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.462479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.040897 (E_RNA) where: Base-Base interactions energy: -329.486 where: short stacking energy: -122.393 Base-Backbone interact. energy: -0.619 local terms energy: -126.935584 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -32.391 Dist. restrs. and SS energy: 11.578 (S_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: -366.091552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.091552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.054800 (E_RNA) where: Base-Base interactions energy: -275.904 where: short stacking energy: -105.825 Base-Backbone interact. energy: -0.798 local terms energy: -110.481864 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -25.965 Dist. restrs. and SS energy: 19.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -437.009393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.009393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.073237 (E_RNA) where: Base-Base interactions energy: -321.517 where: short stacking energy: -111.446 Base-Backbone interact. energy: -0.302 local terms energy: -120.254036 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -29.384 Dist. restrs. and SS energy: 5.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -393.932273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.932273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.435972 (E_RNA) where: Base-Base interactions energy: -281.899 where: short stacking energy: -105.208 Base-Backbone interact. energy: -0.176 local terms energy: -129.361159 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -30.467 Dist. restrs. and SS energy: 17.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -393.118670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.118670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.714646 (E_RNA) where: Base-Base interactions energy: -293.193 where: short stacking energy: -96.460 Base-Backbone interact. energy: 0.252 local terms energy: -109.774153 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -25.257 Dist. restrs. and SS energy: 9.596 (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: 5 Temperature: 1.300000 Total energy: -352.307227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.307227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.903633 (E_RNA) where: Base-Base interactions energy: -262.883 where: short stacking energy: -110.014 Base-Backbone interact. energy: -0.404 local terms energy: -104.059935 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -28.417 Dist. restrs. and SS energy: 14.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -427.614015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.614015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.072967 (E_RNA) where: Base-Base interactions energy: -320.662 where: short stacking energy: -134.843 Base-Backbone interact. energy: -0.678 local terms energy: -117.453266 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 9.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -441.869379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.869379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.193868 (E_RNA) where: Base-Base interactions energy: -329.691 where: short stacking energy: -105.818 Base-Backbone interact. energy: 0.861 local terms energy: -123.363676 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -23.984 Dist. restrs. and SS energy: 10.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -419.437497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.437497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.910115 (E_RNA) where: Base-Base interactions energy: -296.572 where: short stacking energy: -113.065 Base-Backbone interact. energy: -0.299 local terms energy: -137.340948 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -32.391 Dist. restrs. and SS energy: 14.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -467.676389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.676389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.066865 (E_RNA) where: Base-Base interactions energy: -345.067 where: short stacking energy: -125.955 Base-Backbone interact. energy: 0.380 local terms energy: -131.622451 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -33.920 Dist. restrs. and SS energy: 7.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -444.343965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.343965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.225059 (E_RNA) where: Base-Base interactions energy: -327.489 where: short stacking energy: -118.449 Base-Backbone interact. energy: 0.172 local terms energy: -125.908922 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -31.358 Dist. restrs. and SS energy: 8.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -470.252129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.252129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.495581 (E_RNA) where: Base-Base interactions energy: -352.396 where: short stacking energy: -129.439 Base-Backbone interact. energy: -0.672 local terms energy: -124.426611 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -31.614 Dist. restrs. and SS energy: 7.243 (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: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -408.077914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.077914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.774498 (E_RNA) where: Base-Base interactions energy: -296.642 where: short stacking energy: -112.987 Base-Backbone interact. energy: -0.648 local terms energy: -122.484253 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -25.520 Dist. restrs. and SS energy: 11.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -397.260757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.260757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.784333 (E_RNA) where: Base-Base interactions energy: -293.029 where: short stacking energy: -110.586 Base-Backbone interact. energy: -0.124 local terms energy: -115.631349 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -29.376 Dist. restrs. and SS energy: 11.524 (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: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -377.327512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.327512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.134040 (E_RNA) where: Base-Base interactions energy: -263.624 where: short stacking energy: -91.444 Base-Backbone interact. energy: -0.215 local terms energy: -119.295166 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -25.144 Dist. restrs. and SS energy: 5.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -429.858202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.858202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.378216 (E_RNA) where: Base-Base interactions energy: -338.998 where: short stacking energy: -128.268 Base-Backbone interact. energy: -0.382 local terms energy: -99.997595 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -11.765 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 9.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -396.224267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.224267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.734619 (E_RNA) where: Base-Base interactions energy: -292.719 where: short stacking energy: -109.850 Base-Backbone interact. energy: 2.727 local terms energy: -117.742269 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -29.386 Dist. restrs. and SS energy: 11.510 (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: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -441.803489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.803489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.872804 (E_RNA) where: Base-Base interactions energy: -313.922 where: short stacking energy: -111.091 Base-Backbone interact. energy: -0.870 local terms energy: -140.080674 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -24.558 Dist. restrs. and SS energy: 13.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -500.176280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.176280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.118310 (E_RNA) where: Base-Base interactions energy: -355.366 where: short stacking energy: -127.493 Base-Backbone interact. energy: -1.662 local terms energy: -146.091089 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -407.273501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.273501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.972348 (E_RNA) where: Base-Base interactions energy: -304.455 where: short stacking energy: -118.224 Base-Backbone interact. energy: -0.451 local terms energy: -119.562953 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 15.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -479.184210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.184210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.290784 (E_RNA) where: Base-Base interactions energy: -351.711 where: short stacking energy: -136.015 Base-Backbone interact. energy: -0.806 local terms energy: -133.774320 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 7.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -424.520409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.520409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.835093 (E_RNA) where: Base-Base interactions energy: -315.096 where: short stacking energy: -120.845 Base-Backbone interact. energy: -0.082 local terms energy: -119.657678 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -12.589 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -30.842 Dist. restrs. and SS energy: 10.315 (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: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -420.444090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.444090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.020429 (E_RNA) where: Base-Base interactions energy: -308.083 where: short stacking energy: -110.248 Base-Backbone interact. energy: 2.524 local terms energy: -120.461139 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -26.359 Dist. restrs. and SS energy: 5.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -388.361800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.361800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.032842 (E_RNA) where: Base-Base interactions energy: -284.150 where: short stacking energy: -112.650 Base-Backbone interact. energy: -0.141 local terms energy: -114.741992 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -24.366 Dist. restrs. and SS energy: 10.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -452.217207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.217207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.337743 (E_RNA) where: Base-Base interactions energy: -332.548 where: short stacking energy: -130.795 Base-Backbone interact. energy: -0.717 local terms energy: -125.072638 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 6.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -395.742164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.742164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.866973 (E_RNA) where: Base-Base interactions energy: -282.331 where: short stacking energy: -106.404 Base-Backbone interact. energy: -0.217 local terms energy: -127.318795 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -31.786 Dist. restrs. and SS energy: 14.125 (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: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -443.924169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.924169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.291689 (E_RNA) where: Base-Base interactions energy: -332.399 where: short stacking energy: -119.287 Base-Backbone interact. energy: -0.430 local terms energy: -119.913209 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -32.993 Dist. restrs. and SS energy: 8.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -532.124971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.124971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.560623 (E_RNA) where: Base-Base interactions energy: -391.257 where: short stacking energy: -146.884 Base-Backbone interact. energy: -0.912 local terms energy: -145.392146 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -439.768649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.768649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.531258 (E_RNA) where: Base-Base interactions energy: -321.040 where: short stacking energy: -118.797 Base-Backbone interact. energy: -0.281 local terms energy: -134.209759 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -28.460 Dist. restrs. and SS energy: 15.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -493.888782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.888782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.705799 (E_RNA) where: Base-Base interactions energy: -352.876 where: short stacking energy: -135.973 Base-Backbone interact. energy: -0.779 local terms energy: -147.050643 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -36.308 Dist. restrs. and SS energy: 6.817 (S_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: 8 Temperature: 1.050000 Total energy: -391.516326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.516326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.205640 (E_RNA) where: Base-Base interactions energy: -282.789 where: short stacking energy: -115.605 Base-Backbone interact. energy: -0.617 local terms energy: -123.799648 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -28.853 Dist. restrs. and SS energy: 15.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -442.817409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.817409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.427597 (E_RNA) where: Base-Base interactions energy: -316.729 where: short stacking energy: -124.684 Base-Backbone interact. energy: -0.581 local terms energy: -129.117755 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -33.698 Dist. restrs. and SS energy: 3.610 (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: 8 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -431.585602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.585602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.522829 (E_RNA) where: Base-Base interactions energy: -303.750 where: short stacking energy: -114.770 Base-Backbone interact. energy: -0.504 local terms energy: -136.268745 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 8.937 (S_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: 8 Temperature: 1.200000 Total energy: -447.520453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.520453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.939474 (E_RNA) where: Base-Base interactions energy: -328.596 where: short stacking energy: -126.653 Base-Backbone interact. energy: -0.436 local terms energy: -126.619413 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 7.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -393.491657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.491657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.718759 (E_RNA) where: Base-Base interactions energy: -285.685 where: short stacking energy: -98.265 Base-Backbone interact. energy: 1.366 local terms energy: -118.400298 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -24.470 Dist. restrs. and SS energy: 9.227 (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: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -482.327473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.327473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.857625 (E_RNA) where: Base-Base interactions energy: -349.337 where: short stacking energy: -133.061 Base-Backbone interact. energy: -0.547 local terms energy: -135.055439 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -421.909066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.909066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.988089 (E_RNA) where: Base-Base interactions energy: -320.115 where: short stacking energy: -101.441 Base-Backbone interact. energy: -0.908 local terms energy: -107.965957 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -26.098 Dist. restrs. and SS energy: 7.079 (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: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -522.479130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.479130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.815179 (E_RNA) where: Base-Base interactions energy: -381.262 where: short stacking energy: -142.572 Base-Backbone interact. energy: -0.585 local terms energy: -146.968100 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 6.336 (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: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -504.640006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.640006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.822642 (E_RNA) where: Base-Base interactions energy: -374.632 where: short stacking energy: -142.536 Base-Backbone interact. energy: -0.354 local terms energy: -140.336046 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 9.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -435.940095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.940095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.634407 (E_RNA) where: Base-Base interactions energy: -314.662 where: short stacking energy: -110.916 Base-Backbone interact. energy: -0.304 local terms energy: -133.668666 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 12.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -457.599304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.599304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.346259 (E_RNA) where: Base-Base interactions energy: -331.444 where: short stacking energy: -128.945 Base-Backbone interact. energy: 1.068 local terms energy: -130.970805 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -31.955 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -365.877205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.877205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.839996 (E_RNA) where: Base-Base interactions energy: -275.561 where: short stacking energy: -105.347 Base-Backbone interact. energy: -1.588 local terms energy: -105.691193 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -28.492 Dist. restrs. and SS energy: 16.963 (S_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: 9 Temperature: 1.150000 Total energy: -467.590082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.590082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.069190 (E_RNA) where: Base-Base interactions energy: -343.698 where: short stacking energy: -131.348 Base-Backbone interact. energy: 0.278 local terms energy: -128.658004 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -411.401873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.401873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.007764 (E_RNA) where: Base-Base interactions energy: -310.175 where: short stacking energy: -116.669 Base-Backbone interact. energy: -0.281 local terms energy: -114.434470 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -26.308 Dist. restrs. and SS energy: 12.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -512.485006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.485006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.644725 (E_RNA) where: Base-Base interactions energy: -370.273 where: short stacking energy: -138.348 Base-Backbone interact. energy: -0.630 local terms energy: -147.741134 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -391.319121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.319121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.860723 (E_RNA) where: Base-Base interactions energy: -287.934 where: short stacking energy: -109.725 Base-Backbone interact. energy: 0.658 local terms energy: -117.585071 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: 13.542 (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: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -435.159032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.159032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.247755 (E_RNA) where: Base-Base interactions energy: -309.369 where: short stacking energy: -118.883 Base-Backbone interact. energy: -0.112 local terms energy: -131.767078 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -34.840 Dist. restrs. and SS energy: 6.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -529.922426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.922426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.561805 (E_RNA) where: Base-Base interactions energy: -388.405 where: short stacking energy: -146.612 Base-Backbone interact. energy: -0.816 local terms energy: -145.340965 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -509.083549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.083549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.260933 (E_RNA) where: Base-Base interactions energy: -372.110 where: short stacking energy: -137.253 Base-Backbone interact. energy: 0.390 local terms energy: -141.540873 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -463.809981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.809981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.567138 (E_RNA) where: Base-Base interactions energy: -345.498 where: short stacking energy: -128.217 Base-Backbone interact. energy: -0.086 local terms energy: -131.476642 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -34.967 Dist. restrs. and SS energy: 12.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -425.814463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.814463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.276465 (E_RNA) where: Base-Base interactions energy: -311.439 where: short stacking energy: -107.510 Base-Backbone interact. energy: -0.225 local terms energy: -131.612465 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -25.688 Dist. restrs. and SS energy: 17.462 (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: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -492.517359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.517359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.336630 (E_RNA) where: Base-Base interactions energy: -358.183 where: short stacking energy: -133.916 Base-Backbone interact. energy: -0.465 local terms energy: -141.688626 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 7.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -406.480222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.480222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.768728 (E_RNA) where: Base-Base interactions energy: -301.739 where: short stacking energy: -107.190 Base-Backbone interact. energy: -0.352 local terms energy: -112.678628 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 8.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -508.111421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.111421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.276354 (E_RNA) where: Base-Base interactions energy: -377.246 where: short stacking energy: -144.315 Base-Backbone interact. energy: 0.577 local terms energy: -134.607561 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -403.905100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.905100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.207434 (E_RNA) where: Base-Base interactions energy: -298.104 where: short stacking energy: -117.876 Base-Backbone interact. energy: -0.644 local terms energy: -122.765873 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -33.995 Dist. restrs. and SS energy: 17.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -440.119373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.119373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.589702 (E_RNA) where: Base-Base interactions energy: -337.062 where: short stacking energy: -122.446 Base-Backbone interact. energy: -0.093 local terms energy: -106.434622 where: bonds (distance) C4'-P energy: -11.774 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -30.085 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -423.008804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.008804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.429590 (E_RNA) where: Base-Base interactions energy: -306.591 where: short stacking energy: -124.746 Base-Backbone interact. energy: -0.381 local terms energy: -125.457223 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -30.978 Dist. restrs. and SS energy: 9.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -522.669844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.669844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.861714 (E_RNA) where: Base-Base interactions energy: -388.173 where: short stacking energy: -143.699 Base-Backbone interact. energy: 0.414 local terms energy: -137.102622 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -513.060825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.060825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.531939 (E_RNA) where: Base-Base interactions energy: -371.618 where: short stacking energy: -139.125 Base-Backbone interact. energy: -1.882 local terms energy: -144.032275 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 4.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -474.291638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.291638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.107331 (E_RNA) where: Base-Base interactions energy: -365.193 where: short stacking energy: -128.988 Base-Backbone interact. energy: -0.046 local terms energy: -121.495849 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 11.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -518.981228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.981228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.840033 (E_RNA) where: Base-Base interactions energy: -388.725 where: short stacking energy: -153.023 Base-Backbone interact. energy: -0.714 local terms energy: -137.401044 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 7.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -420.270887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.270887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.721753 (E_RNA) where: Base-Base interactions energy: -311.287 where: short stacking energy: -115.638 Base-Backbone interact. energy: -0.225 local terms energy: -122.210080 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -28.436 Dist. restrs. and SS energy: 13.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -521.397194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.397194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.560725 (E_RNA) where: Base-Base interactions energy: -379.739 where: short stacking energy: -145.984 Base-Backbone interact. energy: -0.426 local terms energy: -142.395247 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -41.401 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: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -403.007669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.007669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.780748 (E_RNA) where: Base-Base interactions energy: -280.445 where: short stacking energy: -117.177 Base-Backbone interact. energy: -1.607 local terms energy: -134.728902 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -31.882 Dist. restrs. and SS energy: 13.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -410.850934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.850934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.680896 (E_RNA) where: Base-Base interactions energy: -308.496 where: short stacking energy: -109.545 Base-Backbone interact. energy: 0.571 local terms energy: -114.756336 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -2.449 tors. eta vs tors. theta energy: -29.908 Dist. restrs. and SS energy: 11.830 (S_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: 11 Temperature: 1.300000 Total energy: -423.042564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.042564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.472158 (E_RNA) where: Base-Base interactions energy: -315.260 where: short stacking energy: -118.935 Base-Backbone interact. energy: 0.051 local terms energy: -115.262982 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 7.430 (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: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -486.720968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.720968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.789381 (E_RNA) where: Base-Base interactions energy: -367.542 where: short stacking energy: -140.731 Base-Backbone interact. energy: -0.103 local terms energy: -128.144327 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 9.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -534.300109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.300109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.826281 (E_RNA) where: Base-Base interactions energy: -394.366 where: short stacking energy: -147.395 Base-Backbone interact. energy: -0.351 local terms energy: -142.109341 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -522.134142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.134142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.548794 (E_RNA) where: Base-Base interactions energy: -375.737 where: short stacking energy: -142.379 Base-Backbone interact. energy: -2.279 local terms energy: -149.532656 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 5.415 (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: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -516.187375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.187375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.866879 (E_RNA) where: Base-Base interactions energy: -372.085 where: short stacking energy: -143.137 Base-Backbone interact. energy: -1.747 local terms energy: -148.034657 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 5.680 (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: 12 Temperature: 1.050000 Total energy: -467.397553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.397553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.162210 (E_RNA) where: Base-Base interactions energy: -351.486 where: short stacking energy: -131.871 Base-Backbone interact. energy: 0.109 local terms energy: -123.785263 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -32.770 Dist. restrs. and SS energy: 7.765 (S_DIST_RNA) chem. 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: -527.371869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.371869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.129328 (E_RNA) where: Base-Base interactions energy: -404.256 where: short stacking energy: -147.700 Base-Backbone interact. energy: -0.360 local terms energy: -124.056814 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -423.283751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.283751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.296948 (E_RNA) where: Base-Base interactions energy: -304.025 where: short stacking energy: -114.836 Base-Backbone interact. energy: -1.331 local terms energy: -131.940966 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -28.844 Dist. restrs. and SS energy: 14.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -443.468445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.468445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.849290 (E_RNA) where: Base-Base interactions energy: -331.105 where: short stacking energy: -128.521 Base-Backbone interact. energy: -0.187 local terms energy: -123.369737 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -32.277 Dist. restrs. and SS energy: 10.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -393.760277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.760277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.448298 (E_RNA) where: Base-Base interactions energy: -288.573 where: short stacking energy: -105.034 Base-Backbone interact. energy: -1.687 local terms energy: -118.188410 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -30.726 Dist. restrs. and SS energy: 14.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -482.424278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.424278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.661439 (E_RNA) where: Base-Base interactions energy: -351.938 where: short stacking energy: -127.809 Base-Backbone interact. energy: -0.087 local terms energy: -135.636934 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 5.237 (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: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -436.232593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.232593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.877569 (E_RNA) where: Base-Base interactions energy: -308.245 where: short stacking energy: -107.071 Base-Backbone interact. energy: 1.501 local terms energy: -135.134184 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -33.068 Dist. restrs. and SS energy: 5.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -529.162906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.162906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.230256 (E_RNA) where: Base-Base interactions energy: -396.328 where: short stacking energy: -152.829 Base-Backbone interact. energy: -0.466 local terms energy: -134.436054 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -520.370351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.370351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.244883 (E_RNA) where: Base-Base interactions energy: -376.808 where: short stacking energy: -145.842 Base-Backbone interact. energy: 0.364 local terms energy: -152.801100 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: 8.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -516.484189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.484189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.014000 (E_RNA) where: Base-Base interactions energy: -389.426 where: short stacking energy: -146.292 Base-Backbone interact. energy: -0.962 local terms energy: -130.625682 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -542.509991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.509991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.261618 (E_RNA) where: Base-Base interactions energy: -394.134 where: short stacking energy: -147.361 Base-Backbone interact. energy: -0.316 local terms energy: -148.811774 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -39.371 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: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -446.126628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.126628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.033646 (E_RNA) where: Base-Base interactions energy: -335.871 where: short stacking energy: -112.945 Base-Backbone interact. energy: 0.785 local terms energy: -113.947464 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -30.375 Dist. restrs. and SS energy: 2.907 (S_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: 13 Temperature: 1.150000 Total energy: -419.672611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.672611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.899288 (E_RNA) where: Base-Base interactions energy: -295.358 where: short stacking energy: -104.008 Base-Backbone interact. energy: 0.884 local terms energy: -134.424557 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 9.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -414.098189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.098189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.035172 (E_RNA) where: Base-Base interactions energy: -303.548 where: short stacking energy: -114.765 Base-Backbone interact. energy: 5.376 local terms energy: -124.863054 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -26.893 Dist. restrs. and SS energy: 8.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -535.096386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.096386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.165599 (E_RNA) where: Base-Base interactions energy: -394.968 where: short stacking energy: -147.519 Base-Backbone interact. energy: -0.313 local terms energy: -140.884113 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -388.464626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.464626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.941475 (E_RNA) where: Base-Base interactions energy: -287.119 where: short stacking energy: -109.074 Base-Backbone interact. energy: -0.904 local terms energy: -108.919231 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -31.021 Dist. restrs. and SS energy: 8.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -440.809128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.809128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.052550 (E_RNA) where: Base-Base interactions energy: -328.394 where: short stacking energy: -119.260 Base-Backbone interact. energy: -0.172 local terms energy: -117.486739 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -537.112505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.112505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.600464 (E_RNA) where: Base-Base interactions energy: -403.759 where: short stacking energy: -155.608 Base-Backbone interact. energy: -0.491 local terms energy: -138.350602 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -521.224223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.224223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.239858 (E_RNA) where: Base-Base interactions energy: -375.195 where: short stacking energy: -146.476 Base-Backbone interact. energy: -0.834 local terms energy: -150.211146 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -554.434501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.434501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.878683 (E_RNA) where: Base-Base interactions energy: -405.807 where: short stacking energy: -149.612 Base-Backbone interact. energy: -0.425 local terms energy: -148.646436 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -44.591 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: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -500.327412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.327412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.633074 (E_RNA) where: Base-Base interactions energy: -374.090 where: short stacking energy: -144.746 Base-Backbone interact. energy: -2.798 local terms energy: -129.745955 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 6.306 (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: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -473.392860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.392860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.468838 (E_RNA) where: Base-Base interactions energy: -345.727 where: short stacking energy: -125.877 Base-Backbone interact. energy: -1.336 local terms energy: -132.405682 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 6.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -438.048260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.048260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.451301 (E_RNA) where: Base-Base interactions energy: -319.471 where: short stacking energy: -118.747 Base-Backbone interact. energy: -0.831 local terms energy: -124.149115 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -28.273 Dist. restrs. and SS energy: 6.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -553.535854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.535854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.496820 (E_RNA) where: Base-Base interactions energy: -399.951 where: short stacking energy: -148.327 Base-Backbone interact. energy: -0.005 local terms energy: -154.540931 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -45.632 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: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -401.329174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.329174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.736068 (E_RNA) where: Base-Base interactions energy: -294.679 where: short stacking energy: -104.290 Base-Backbone interact. energy: -0.319 local terms energy: -112.737939 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -29.063 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -461.006670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.006670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.354600 (E_RNA) where: Base-Base interactions energy: -338.033 where: short stacking energy: -126.932 Base-Backbone interact. energy: 0.169 local terms energy: -129.490788 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 6.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -384.561172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.561172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.574151 (E_RNA) where: Base-Base interactions energy: -283.906 where: short stacking energy: -110.507 Base-Backbone interact. energy: -0.474 local terms energy: -114.193424 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -26.832 Dist. restrs. and SS energy: 14.013 (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: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -536.360318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.360318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.523152 (E_RNA) where: Base-Base interactions energy: -391.704 where: short stacking energy: -150.186 Base-Backbone interact. energy: -1.448 local terms energy: -145.371840 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -40.703 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -574.508352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.508352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.874180 (E_RNA) where: Base-Base interactions energy: -426.386 where: short stacking energy: -158.723 Base-Backbone interact. energy: -0.648 local terms energy: -147.914691 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 0.366 (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: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -511.614483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.614483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.301521 (E_RNA) where: Base-Base interactions energy: -373.236 where: short stacking energy: -138.385 Base-Backbone interact. energy: -0.662 local terms energy: -140.404020 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -473.508205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.508205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.363409 (E_RNA) where: Base-Base interactions energy: -335.362 where: short stacking energy: -134.292 Base-Backbone interact. energy: 0.729 local terms energy: -144.730229 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -475.657247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.657247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.425872 (E_RNA) where: Base-Base interactions energy: -351.245 where: short stacking energy: -125.298 Base-Backbone interact. energy: -0.650 local terms energy: -131.530803 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -30.811 Dist. restrs. and SS energy: 7.769 (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: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -564.294965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.294965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.411868 (E_RNA) where: Base-Base interactions energy: -413.748 where: short stacking energy: -161.608 Base-Backbone interact. energy: -0.042 local terms energy: -150.621975 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -42.974 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: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -434.612284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.612284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.600108 (E_RNA) where: Base-Base interactions energy: -323.517 where: short stacking energy: -117.633 Base-Backbone interact. energy: 1.528 local terms energy: -116.610686 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -29.883 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -475.362312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.362312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.554006 (E_RNA) where: Base-Base interactions energy: -350.147 where: short stacking energy: -137.571 Base-Backbone interact. energy: -0.016 local terms energy: -134.390563 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 9.192 (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: 15 Temperature: 1.300000 Total energy: -389.228498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.228498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.080630 (E_RNA) where: Base-Base interactions energy: -288.268 where: short stacking energy: -96.574 Base-Backbone interact. energy: 1.754 local terms energy: -107.566462 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -27.007 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -386.229892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.229892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.771343 (E_RNA) where: Base-Base interactions energy: -287.230 where: short stacking energy: -114.069 Base-Backbone interact. energy: -1.048 local terms energy: -110.493932 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -31.743 Dist. restrs. and SS energy: 12.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -570.054314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.054314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.301456 (E_RNA) where: Base-Base interactions energy: -425.601 where: short stacking energy: -159.863 Base-Backbone interact. energy: -0.276 local terms energy: -144.423918 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -42.231 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -523.710717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.710717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.019766 (E_RNA) where: Base-Base interactions energy: -388.989 where: short stacking energy: -148.896 Base-Backbone interact. energy: -0.237 local terms energy: -135.793195 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -521.855253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.855253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.458333 (E_RNA) where: Base-Base interactions energy: -373.182 where: short stacking energy: -132.669 Base-Backbone interact. energy: 0.807 local terms energy: -151.083801 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -43.181 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: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -471.978774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.978774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.679366 (E_RNA) where: Base-Base interactions energy: -341.137 where: short stacking energy: -128.595 Base-Backbone interact. energy: 0.119 local terms energy: -135.661383 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 4.701 (S_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: 16 Temperature: 1.100000 Total energy: -565.432529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.432529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.077493 (E_RNA) where: Base-Base interactions energy: -419.821 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.098 local terms energy: -146.159072 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -45.848 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: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -475.818574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.818574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.849673 (E_RNA) where: Base-Base interactions energy: -345.584 where: short stacking energy: -127.399 Base-Backbone interact. energy: 0.404 local terms energy: -136.669796 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 6.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -467.544747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.544747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.342558 (E_RNA) where: Base-Base interactions energy: -328.582 where: short stacking energy: -119.935 Base-Backbone interact. energy: -0.115 local terms energy: -141.646083 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -416.421401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.421401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.808384 (E_RNA) where: Base-Base interactions energy: -308.918 where: short stacking energy: -117.818 Base-Backbone interact. energy: -0.035 local terms energy: -114.286302 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -27.560 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.431 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -389.350573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.350573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.423388 (E_RNA) where: Base-Base interactions energy: -281.807 where: short stacking energy: -104.429 Base-Backbone interact. energy: -0.370 local terms energy: -117.246957 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -29.455 Dist. restrs. and SS energy: 10.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -396.527168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.527168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.117620 (E_RNA) where: Base-Base interactions energy: -285.348 where: short stacking energy: -103.320 Base-Backbone interact. energy: -1.041 local terms energy: -119.728511 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -26.744 Dist. restrs. and SS energy: 9.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -577.832739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.832739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.139911 (E_RNA) where: Base-Base interactions energy: -422.040 where: short stacking energy: -157.833 Base-Backbone interact. energy: -0.615 local terms energy: -155.485305 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -532.944011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.944011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.564585 (E_RNA) where: Base-Base interactions energy: -388.763 where: short stacking energy: -143.840 Base-Backbone interact. energy: -0.133 local terms energy: -144.668782 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -37.406 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: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -525.693021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.693021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.843008 (E_RNA) where: Base-Base interactions energy: -385.623 where: short stacking energy: -149.236 Base-Backbone interact. energy: -1.379 local terms energy: -141.841171 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -572.471589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.471589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.766581 (E_RNA) where: Base-Base interactions energy: -416.475 where: short stacking energy: -158.432 Base-Backbone interact. energy: -0.019 local terms energy: -156.272708 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -457.197254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.197254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.933542 (E_RNA) where: Base-Base interactions energy: -329.698 where: short stacking energy: -113.456 Base-Backbone interact. energy: 0.530 local terms energy: -130.765542 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -477.957850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.957850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.905651 (E_RNA) where: Base-Base interactions energy: -342.740 where: short stacking energy: -124.256 Base-Backbone interact. energy: -0.046 local terms energy: -138.119718 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -460.655549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.655549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.516016 (E_RNA) where: Base-Base interactions energy: -334.275 where: short stacking energy: -123.890 Base-Backbone interact. energy: -1.284 local terms energy: -128.957130 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -32.119 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: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -390.930110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.930110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.132400 (E_RNA) where: Base-Base interactions energy: -283.967 where: short stacking energy: -106.394 Base-Backbone interact. energy: 2.515 local terms energy: -116.679997 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -28.288 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -411.214747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.214747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.965048 (E_RNA) where: Base-Base interactions energy: -306.059 where: short stacking energy: -113.718 Base-Backbone interact. energy: -0.209 local terms energy: -111.697810 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -31.337 Dist. restrs. and SS energy: 6.750 (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: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -391.878800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.878800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.514558 (E_RNA) where: Base-Base interactions energy: -282.666 where: short stacking energy: -107.129 Base-Backbone interact. energy: -0.265 local terms energy: -122.583420 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 13.636 (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: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -583.189201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.189201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.238775 (E_RNA) where: Base-Base interactions energy: -426.867 where: short stacking energy: -156.149 Base-Backbone interact. energy: -0.420 local terms energy: -157.735338 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -45.216 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.784 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -527.520948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.520948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.055305 (E_RNA) where: Base-Base interactions energy: -384.821 where: short stacking energy: -140.626 Base-Backbone interact. energy: -0.198 local terms energy: -143.035824 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -38.377 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: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -578.202035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.202035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.786946 (E_RNA) where: Base-Base interactions energy: -423.266 where: short stacking energy: -166.013 Base-Backbone interact. energy: -0.013 local terms energy: -155.508387 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -48.371 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: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -517.888178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.888178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.876791 (E_RNA) where: Base-Base interactions energy: -371.890 where: short stacking energy: -144.611 Base-Backbone interact. energy: -0.997 local terms energy: -148.990547 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -40.568 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: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -511.022918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.022918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.824470 (E_RNA) where: Base-Base interactions energy: -373.127 where: short stacking energy: -136.072 Base-Backbone interact. energy: 0.232 local terms energy: -139.928880 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -35.287 Dist. restrs. and SS energy: 1.802 (S_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: 18 Temperature: 1.150000 Total energy: -501.535278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.535278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.482250 (E_RNA) where: Base-Base interactions energy: -375.364 where: short stacking energy: -145.962 Base-Backbone interact. energy: 0.119 local terms energy: -130.236701 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 3.947 (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: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -415.367923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.367923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.867310 (E_RNA) where: Base-Base interactions energy: -302.800 where: short stacking energy: -111.074 Base-Backbone interact. energy: -0.321 local terms energy: -118.746942 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -28.590 Dist. restrs. and SS energy: 6.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -455.150175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.150175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.872299 (E_RNA) where: Base-Base interactions energy: -328.851 where: short stacking energy: -119.717 Base-Backbone interact. energy: -0.983 local terms energy: -128.543181 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -34.508 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -410.800350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.800350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.022589 (E_RNA) where: Base-Base interactions energy: -297.666 where: short stacking energy: -116.715 Base-Backbone interact. energy: -0.283 local terms energy: -120.074309 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -34.008 Dist. restrs. and SS energy: 7.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -418.556261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.556261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.925404 (E_RNA) where: Base-Base interactions energy: -305.109 where: short stacking energy: -112.107 Base-Backbone interact. energy: -0.028 local terms energy: -123.788487 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -34.482 Dist. restrs. and SS energy: 10.369 (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: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -587.468356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.468356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.666198 (E_RNA) where: Base-Base interactions energy: -425.984 where: short stacking energy: -160.681 Base-Backbone interact. energy: -0.531 local terms energy: -161.151514 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -591.145014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.145014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.536468 (E_RNA) where: Base-Base interactions energy: -421.691 where: short stacking energy: -170.574 Base-Backbone interact. energy: -0.002 local terms energy: -169.843871 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -521.726677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.726677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.742069 (E_RNA) where: Base-Base interactions energy: -380.673 where: short stacking energy: -142.391 Base-Backbone interact. energy: -0.339 local terms energy: -145.059316 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -516.086618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.086618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.283947 (E_RNA) where: Base-Base interactions energy: -372.577 where: short stacking energy: -137.573 Base-Backbone interact. energy: -0.951 local terms energy: -149.755422 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -489.001877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.001877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.354727 (E_RNA) where: Base-Base interactions energy: -361.163 where: short stacking energy: -136.922 Base-Backbone interact. energy: 0.630 local terms energy: -130.821553 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -507.131456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.131456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.924754 (E_RNA) where: Base-Base interactions energy: -375.991 where: short stacking energy: -141.454 Base-Backbone interact. energy: -0.402 local terms energy: -132.531856 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -406.756844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.756844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.321177 (E_RNA) where: Base-Base interactions energy: -299.830 where: short stacking energy: -120.878 Base-Backbone interact. energy: -0.371 local terms energy: -116.120135 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -26.985 Dist. restrs. and SS energy: 9.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -459.121241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.121241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.595171 (E_RNA) where: Base-Base interactions energy: -343.572 where: short stacking energy: -125.991 Base-Backbone interact. energy: -0.206 local terms energy: -120.408647 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -409.435770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.435770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.598323 (E_RNA) where: Base-Base interactions energy: -299.200 where: short stacking energy: -106.037 Base-Backbone interact. energy: -0.023 local terms energy: -116.375019 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -29.284 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -469.377620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.377620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.654944 (E_RNA) where: Base-Base interactions energy: -346.725 where: short stacking energy: -133.257 Base-Backbone interact. energy: 1.245 local terms energy: -125.174134 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -36.210 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: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -601.141942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.141942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.514373 (E_RNA) where: Base-Base interactions energy: -437.723 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.028 local terms energy: -163.764295 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -581.466373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.466373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.709113 (E_RNA) where: Base-Base interactions energy: -420.360 where: short stacking energy: -157.392 Base-Backbone interact. energy: -0.713 local terms energy: -160.636718 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -46.716 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: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -516.279974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.279974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.782378 (E_RNA) where: Base-Base interactions energy: -376.377 where: short stacking energy: -136.939 Base-Backbone interact. energy: -0.553 local terms energy: -145.852501 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 6.502 (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: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -512.012326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.012326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.992328 (E_RNA) where: Base-Base interactions energy: -376.388 where: short stacking energy: -141.373 Base-Backbone interact. energy: -0.335 local terms energy: -139.269057 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -518.165644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.165644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.689993 (E_RNA) where: Base-Base interactions energy: -381.587 where: short stacking energy: -147.440 Base-Backbone interact. energy: 1.097 local terms energy: -144.200295 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 6.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -501.968582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.968582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.880842 (E_RNA) where: Base-Base interactions energy: -367.419 where: short stacking energy: -144.044 Base-Backbone interact. energy: -0.080 local terms energy: -136.382196 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -473.715342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.715342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.355055 (E_RNA) where: Base-Base interactions energy: -351.760 where: short stacking energy: -139.091 Base-Backbone interact. energy: -0.020 local terms energy: -125.597611 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -425.336546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.336546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.033803 (E_RNA) where: Base-Base interactions energy: -313.966 where: short stacking energy: -123.543 Base-Backbone interact. energy: -0.554 local terms energy: -116.513876 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -29.262 Dist. restrs. and SS energy: 5.697 (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: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -489.000841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.000841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.753233 (E_RNA) where: Base-Base interactions energy: -363.941 where: short stacking energy: -146.299 Base-Backbone interact. energy: 0.321 local terms energy: -127.133704 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -412.411507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.411507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.994382 (E_RNA) where: Base-Base interactions energy: -311.087 where: short stacking energy: -113.604 Base-Backbone interact. energy: -0.067 local terms energy: -112.840175 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -31.658 Dist. restrs. and SS energy: 11.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -597.341175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.341175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.726070 (E_RNA) where: Base-Base interactions energy: -434.724 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.011 local terms energy: -162.991018 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -46.167 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: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -582.760363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.760363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.861681 (E_RNA) where: Base-Base interactions energy: -426.157 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.053 local terms energy: -158.062795 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -513.698104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.698104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.456910 (E_RNA) where: Base-Base interactions energy: -369.538 where: short stacking energy: -139.475 Base-Backbone interact. energy: 3.122 local terms energy: -154.040390 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -42.157 Dist. restrs. and SS energy: 6.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -522.991623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.991623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.375446 (E_RNA) where: Base-Base interactions energy: -395.484 where: short stacking energy: -154.177 Base-Backbone interact. energy: -0.097 local terms energy: -133.794442 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -37.733 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: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -504.993971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.993971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.956305 (E_RNA) where: Base-Base interactions energy: -373.029 where: short stacking energy: -143.399 Base-Backbone interact. energy: -0.342 local terms energy: -136.860372 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -40.811 Dist. restrs. and SS energy: 4.962 (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: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -507.545987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.545987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.395723 (E_RNA) where: Base-Base interactions energy: -377.437 where: short stacking energy: -150.295 Base-Backbone interact. energy: -0.237 local terms energy: -130.721383 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -504.428683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.428683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.083025 (E_RNA) where: Base-Base interactions energy: -382.485 where: short stacking energy: -141.784 Base-Backbone interact. energy: 0.001 local terms energy: -122.599359 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -484.084532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.084532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.835426 (E_RNA) where: Base-Base interactions energy: -370.106 where: short stacking energy: -135.559 Base-Backbone interact. energy: 7.828 local terms energy: -122.557076 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -41.586 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: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -395.996500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.996500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.873709 (E_RNA) where: Base-Base interactions energy: -300.535 where: short stacking energy: -116.557 Base-Backbone interact. energy: 0.545 local terms energy: -103.883774 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -28.280 Dist. restrs. and SS energy: 7.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -403.166755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.166755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.825036 (E_RNA) where: Base-Base interactions energy: -296.620 where: short stacking energy: -117.678 Base-Backbone interact. energy: 4.831 local terms energy: -117.036459 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -584.144316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.144316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.308216 (E_RNA) where: Base-Base interactions energy: -431.663 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.443 local terms energy: -152.201912 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -44.727 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: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -595.734010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.734010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.945265 (E_RNA) where: Base-Base interactions energy: -430.771 where: short stacking energy: -169.586 Base-Backbone interact. energy: -0.042 local terms energy: -165.132003 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -49.499 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: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -515.200990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.200990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.743772 (E_RNA) where: Base-Base interactions energy: -369.424 where: short stacking energy: -140.871 Base-Backbone interact. energy: -0.691 local terms energy: -148.629389 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -37.766 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: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -518.547484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.547484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.151679 (E_RNA) where: Base-Base interactions energy: -379.758 where: short stacking energy: -134.231 Base-Backbone interact. energy: -0.513 local terms energy: -138.879964 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -523.143320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.143320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.219872 (E_RNA) where: Base-Base interactions energy: -374.905 where: short stacking energy: -145.066 Base-Backbone interact. energy: -0.145 local terms energy: -150.170205 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -40.748 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: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -492.154793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.154793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.788520 (E_RNA) where: Base-Base interactions energy: -369.429 where: short stacking energy: -139.386 Base-Backbone interact. energy: -0.200 local terms energy: -130.159637 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -33.246 Dist. restrs. and SS energy: 7.634 (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: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -508.299996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.299996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.623502 (E_RNA) where: Base-Base interactions energy: -367.572 where: short stacking energy: -136.850 Base-Backbone interact. energy: -0.051 local terms energy: -141.000920 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -40.934 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: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -490.467536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.467536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.058322 (E_RNA) where: Base-Base interactions energy: -368.648 where: short stacking energy: -135.212 Base-Backbone interact. energy: -0.071 local terms energy: -124.339796 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -402.651589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.651589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.787240 (E_RNA) where: Base-Base interactions energy: -299.651 where: short stacking energy: -108.083 Base-Backbone interact. energy: -0.712 local terms energy: -107.424417 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: 5.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -408.116164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.116164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.045828 (E_RNA) where: Base-Base interactions energy: -305.513 where: short stacking energy: -110.977 Base-Backbone interact. energy: -0.619 local terms energy: -105.913594 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -24.841 Dist. restrs. and SS energy: 3.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -584.996276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.996276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.383624 (E_RNA) where: Base-Base interactions energy: -426.341 where: short stacking energy: -161.474 Base-Backbone interact. energy: -0.277 local terms energy: -159.451751 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -45.708 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -593.425749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.425749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.804490 (E_RNA) where: Base-Base interactions energy: -433.966 where: short stacking energy: -165.387 Base-Backbone interact. energy: -0.601 local terms energy: -159.237329 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -46.296 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: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -514.479786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.479786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.129564 (E_RNA) where: Base-Base interactions energy: -372.786 where: short stacking energy: -138.647 Base-Backbone interact. energy: 0.358 local terms energy: -148.701215 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 6.650 (S_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: -529.092332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.092332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.328843 (E_RNA) where: Base-Base interactions energy: -396.635 where: short stacking energy: -149.076 Base-Backbone interact. energy: -0.090 local terms energy: -133.604499 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -526.974238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.974238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.961927 (E_RNA) where: Base-Base interactions energy: -379.075 where: short stacking energy: -140.250 Base-Backbone interact. energy: -0.461 local terms energy: -149.425931 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -521.143899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.143899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.839594 (E_RNA) where: Base-Base interactions energy: -383.857 where: short stacking energy: -141.338 Base-Backbone interact. energy: -0.011 local terms energy: -137.972295 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -481.023796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.023796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.272129 (E_RNA) where: Base-Base interactions energy: -348.700 where: short stacking energy: -133.900 Base-Backbone interact. energy: -0.635 local terms energy: -135.937529 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -478.347368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.347368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.347251 (E_RNA) where: Base-Base interactions energy: -349.616 where: short stacking energy: -129.791 Base-Backbone interact. energy: 1.471 local terms energy: -132.201577 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -399.050762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.050762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.211235 (E_RNA) where: Base-Base interactions energy: -279.805 where: short stacking energy: -107.034 Base-Backbone interact. energy: 1.010 local terms energy: -127.415702 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 7.160 (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: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -436.252109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.252109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.868364 (E_RNA) where: Base-Base interactions energy: -318.813 where: short stacking energy: -128.672 Base-Backbone interact. energy: -1.850 local terms energy: -123.205479 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 7.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -598.511379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.511379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.681854 (E_RNA) where: Base-Base interactions energy: -442.279 where: short stacking energy: -171.860 Base-Backbone interact. energy: -0.002 local terms energy: -156.400611 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -49.086 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: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -581.368249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.368249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.603518 (E_RNA) where: Base-Base interactions energy: -428.290 where: short stacking energy: -164.520 Base-Backbone interact. energy: -0.404 local terms energy: -152.910023 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -45.801 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: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -517.249674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.249674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.634603 (E_RNA) where: Base-Base interactions energy: -367.841 where: short stacking energy: -137.022 Base-Backbone interact. energy: -0.757 local terms energy: -155.036032 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: 6.385 (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: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -544.017363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.017363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.137796 (E_RNA) where: Base-Base interactions energy: -397.813 where: short stacking energy: -150.485 Base-Backbone interact. energy: 1.253 local terms energy: -148.577913 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -41.580 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -540.282856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.282856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.764925 (E_RNA) where: Base-Base interactions energy: -397.139 where: short stacking energy: -145.616 Base-Backbone interact. energy: 0.135 local terms energy: -144.670416 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -534.186038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.186038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.915373 (E_RNA) where: Base-Base interactions energy: -385.871 where: short stacking energy: -141.120 Base-Backbone interact. energy: -0.315 local terms energy: -148.728630 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -472.160768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.160768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.213662 (E_RNA) where: Base-Base interactions energy: -352.182 where: short stacking energy: -137.023 Base-Backbone interact. energy: -0.222 local terms energy: -125.124562 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -467.667245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.667245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.488830 (E_RNA) where: Base-Base interactions energy: -344.286 where: short stacking energy: -131.983 Base-Backbone interact. energy: 0.064 local terms energy: -126.267249 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -486.798764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.798764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.025300 (E_RNA) where: Base-Base interactions energy: -369.950 where: short stacking energy: -142.723 Base-Backbone interact. energy: -1.536 local terms energy: -125.539345 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 10.227 (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: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -391.620697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.620697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.314964 (E_RNA) where: Base-Base interactions energy: -291.262 where: short stacking energy: -99.118 Base-Backbone interact. energy: -0.536 local terms energy: -112.517222 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -26.274 Dist. restrs. and SS energy: 12.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -597.326667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.326667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.608082 (E_RNA) where: Base-Base interactions energy: -438.945 where: short stacking energy: -171.489 Base-Backbone interact. energy: -0.002 local terms energy: -158.660912 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -52.678 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: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -517.669118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.669118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.269412 (E_RNA) where: Base-Base interactions energy: -379.023 where: short stacking energy: -141.904 Base-Backbone interact. energy: -0.894 local terms energy: -145.352447 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 7.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -572.092980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.092980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.414916 (E_RNA) where: Base-Base interactions energy: -414.815 where: short stacking energy: -155.431 Base-Backbone interact. energy: -0.444 local terms energy: -157.237732 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -532.578201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.578201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.441405 (E_RNA) where: Base-Base interactions energy: -396.666 where: short stacking energy: -153.699 Base-Backbone interact. energy: -0.092 local terms energy: -136.683693 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -41.800 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: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -514.691583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.691583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.579028 (E_RNA) where: Base-Base interactions energy: -382.906 where: short stacking energy: -146.115 Base-Backbone interact. energy: -0.335 local terms energy: -136.337329 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -526.400372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.400372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.010584 (E_RNA) where: Base-Base interactions energy: -382.091 where: short stacking energy: -141.902 Base-Backbone interact. energy: 1.627 local terms energy: -146.546780 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -40.629 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: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -464.022696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.022696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.390369 (E_RNA) where: Base-Base interactions energy: -343.316 where: short stacking energy: -120.924 Base-Backbone interact. energy: -0.023 local terms energy: -125.051087 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 4.368 (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: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -477.091268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.091268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.808871 (E_RNA) where: Base-Base interactions energy: -342.432 where: short stacking energy: -128.238 Base-Backbone interact. energy: -1.093 local terms energy: -139.283991 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 5.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -475.877842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.877842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.130050 (E_RNA) where: Base-Base interactions energy: -342.453 where: short stacking energy: -137.371 Base-Backbone interact. energy: -0.746 local terms energy: -135.930891 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -372.965680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.965680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.115982 (E_RNA) where: Base-Base interactions energy: -262.866 where: short stacking energy: -83.307 Base-Backbone interact. energy: -0.514 local terms energy: -118.735513 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -25.853 Dist. restrs. and SS energy: 9.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -602.100076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.100076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.349042 (E_RNA) where: Base-Base interactions energy: -441.954 where: short stacking energy: -171.391 Base-Backbone interact. energy: -0.001 local terms energy: -160.394337 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -49.863 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: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -516.605513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.605513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.164884 (E_RNA) where: Base-Base interactions energy: -368.979 where: short stacking energy: -138.070 Base-Backbone interact. energy: -1.067 local terms energy: -155.118025 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -44.291 Dist. restrs. and SS energy: 8.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -579.645744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.645744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.879523 (E_RNA) where: Base-Base interactions energy: -420.679 where: short stacking energy: -156.901 Base-Backbone interact. energy: -0.422 local terms energy: -159.865272 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -545.544149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.544149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.234651 (E_RNA) where: Base-Base interactions energy: -409.032 where: short stacking energy: -152.235 Base-Backbone interact. energy: -0.029 local terms energy: -137.173750 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -532.556680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.556680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.166231 (E_RNA) where: Base-Base interactions energy: -397.654 where: short stacking energy: -144.375 Base-Backbone interact. energy: -0.645 local terms energy: -134.867969 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -40.300 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: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -525.129439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.129439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.171383 (E_RNA) where: Base-Base interactions energy: -393.693 where: short stacking energy: -136.980 Base-Backbone interact. energy: -0.410 local terms energy: -132.068290 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -494.075858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.075858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.804592 (E_RNA) where: Base-Base interactions energy: -369.954 where: short stacking energy: -143.416 Base-Backbone interact. energy: 0.694 local terms energy: -132.544324 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: 7.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -471.188772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.188772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.095640 (E_RNA) where: Base-Base interactions energy: -350.462 where: short stacking energy: -124.466 Base-Backbone interact. energy: 2.438 local terms energy: -128.486045 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -476.796206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.796206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.535520 (E_RNA) where: Base-Base interactions energy: -353.998 where: short stacking energy: -130.295 Base-Backbone interact. energy: 2.412 local terms energy: -130.949337 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -34.611 Dist. restrs. and SS energy: 5.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -367.136331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.136331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.190457 (E_RNA) where: Base-Base interactions energy: -264.455 where: short stacking energy: -98.823 Base-Backbone interact. energy: -0.907 local terms energy: -112.828281 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -28.712 Dist. restrs. and SS energy: 11.054 (S_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: 27 Temperature: 0.900000 Total energy: -596.941832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.941832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.085050 (E_RNA) where: Base-Base interactions energy: -445.182 where: short stacking energy: -172.260 Base-Backbone interact. energy: -0.001 local terms energy: -151.902230 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -585.187738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.187738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.394185 (E_RNA) where: Base-Base interactions energy: -424.335 where: short stacking energy: -157.753 Base-Backbone interact. energy: -0.268 local terms energy: -162.346096 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -514.411104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.411104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.006084 (E_RNA) where: Base-Base interactions energy: -373.212 where: short stacking energy: -144.927 Base-Backbone interact. energy: -1.395 local terms energy: -146.399299 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 6.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -532.958117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.958117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.797800 (E_RNA) where: Base-Base interactions energy: -391.700 where: short stacking energy: -143.554 Base-Backbone interact. energy: 0.070 local terms energy: -142.168572 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -40.403 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: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -530.516410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.516410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.061802 (E_RNA) where: Base-Base interactions energy: -391.724 where: short stacking energy: -144.918 Base-Backbone interact. energy: -0.009 local terms energy: -139.328252 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -505.469479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.469479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.226917 (E_RNA) where: Base-Base interactions energy: -373.423 where: short stacking energy: -135.033 Base-Backbone interact. energy: -1.966 local terms energy: -138.838005 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: 8.757 (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: 27 Temperature: 1.200000 Total energy: -508.627923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.627923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.367976 (E_RNA) where: Base-Base interactions energy: -376.876 where: short stacking energy: -137.973 Base-Backbone interact. energy: -0.163 local terms energy: -132.329513 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -491.020539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.020539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.624205 (E_RNA) where: Base-Base interactions energy: -370.545 where: short stacking energy: -138.039 Base-Backbone interact. energy: 0.312 local terms energy: -128.391285 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 7.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -461.369460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.369460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.883062 (E_RNA) where: Base-Base interactions energy: -337.164 where: short stacking energy: -125.180 Base-Backbone interact. energy: 0.267 local terms energy: -130.985888 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -33.191 Dist. restrs. and SS energy: 6.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -374.297206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.297206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.842239 (E_RNA) where: Base-Base interactions energy: -287.536 where: short stacking energy: -97.636 Base-Backbone interact. energy: -1.064 local terms energy: -93.242825 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -23.957 Dist. restrs. and SS energy: 7.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -595.868507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.868507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.039640 (E_RNA) where: Base-Base interactions energy: -435.386 where: short stacking energy: -166.892 Base-Backbone interact. energy: -0.005 local terms energy: -160.648434 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -50.023 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: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -582.594927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.594927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.749603 (E_RNA) where: Base-Base interactions energy: -423.666 where: short stacking energy: -161.183 Base-Backbone interact. energy: -0.379 local terms energy: -159.141848 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -45.323 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -542.467038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.467038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.071800 (E_RNA) where: Base-Base interactions energy: -396.977 where: short stacking energy: -146.974 Base-Backbone interact. energy: 0.641 local terms energy: -147.735541 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -505.773993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.773993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.813875 (E_RNA) where: Base-Base interactions energy: -363.477 where: short stacking energy: -134.262 Base-Backbone interact. energy: 0.050 local terms energy: -145.387304 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -505.591006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.591006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.873508 (E_RNA) where: Base-Base interactions energy: -374.410 where: short stacking energy: -139.125 Base-Backbone interact. energy: -0.554 local terms energy: -135.910347 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -531.763126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.763126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.018777 (E_RNA) where: Base-Base interactions energy: -390.069 where: short stacking energy: -138.588 Base-Backbone interact. energy: 0.114 local terms energy: -142.063819 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -515.686738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.686738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.013114 (E_RNA) where: Base-Base interactions energy: -366.300 where: short stacking energy: -152.283 Base-Backbone interact. energy: -0.495 local terms energy: -153.218509 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -466.229934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.229934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.354501 (E_RNA) where: Base-Base interactions energy: -344.475 where: short stacking energy: -118.908 Base-Backbone interact. energy: -0.449 local terms energy: -125.430339 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -33.530 Dist. restrs. and SS energy: 4.125 (S_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: 28 Temperature: 1.300000 Total energy: -454.794809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.794809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.224935 (E_RNA) where: Base-Base interactions energy: -331.996 where: short stacking energy: -134.129 Base-Backbone interact. energy: -1.282 local terms energy: -131.946717 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 10.430 (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: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -364.227960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.227960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.628655 (E_RNA) where: Base-Base interactions energy: -278.028 where: short stacking energy: -105.567 Base-Backbone interact. energy: 0.684 local terms energy: -98.284909 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -25.735 Dist. restrs. and SS energy: 11.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -601.863085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.863085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.001608 (E_RNA) where: Base-Base interactions energy: -438.196 where: short stacking energy: -169.482 Base-Backbone interact. energy: -0.000 local terms energy: -163.805551 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -546.843482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.843482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.275238 (E_RNA) where: Base-Base interactions energy: -402.284 where: short stacking energy: -153.182 Base-Backbone interact. energy: -0.662 local terms energy: -145.328469 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -41.202 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: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -572.203460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.203460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.625995 (E_RNA) where: Base-Base interactions energy: -416.891 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.333 local terms energy: -155.402025 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -43.718 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -508.742453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.742453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.991071 (E_RNA) where: Base-Base interactions energy: -381.462 where: short stacking energy: -143.241 Base-Backbone interact. energy: -0.980 local terms energy: -133.549174 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 7.249 (S_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: 29 Temperature: 1.100000 Total energy: -485.637027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.637027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.815926 (E_RNA) where: Base-Base interactions energy: -372.228 where: short stacking energy: -138.534 Base-Backbone interact. energy: 5.529 local terms energy: -124.116952 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -515.940420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.940420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.545537 (E_RNA) where: Base-Base interactions energy: -375.631 where: short stacking energy: -132.588 Base-Backbone interact. energy: -0.173 local terms energy: -140.741379 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -518.976396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.976396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.896034 (E_RNA) where: Base-Base interactions energy: -377.110 where: short stacking energy: -151.043 Base-Backbone interact. energy: -0.001 local terms energy: -144.785457 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -464.861006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.861006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.616483 (E_RNA) where: Base-Base interactions energy: -348.130 where: short stacking energy: -132.145 Base-Backbone interact. energy: -0.313 local terms energy: -123.172575 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -35.568 Dist. restrs. and SS energy: 6.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -458.153530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.153530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.814411 (E_RNA) where: Base-Base interactions energy: -345.077 where: short stacking energy: -120.645 Base-Backbone interact. energy: 1.533 local terms energy: -116.269922 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -34.312 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -391.332853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.332853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.563568 (E_RNA) where: Base-Base interactions energy: -292.043 where: short stacking energy: -114.411 Base-Backbone interact. energy: 0.422 local terms energy: -112.942878 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -27.175 Dist. restrs. and SS energy: 13.231 (S_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: 30 Temperature: 0.900000 Total energy: -606.048036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.048036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.374687 (E_RNA) where: Base-Base interactions energy: -440.400 where: short stacking energy: -169.514 Base-Backbone interact. energy: -0.002 local terms energy: -165.972883 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -556.705954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.705954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.484557 (E_RNA) where: Base-Base interactions energy: -411.402 where: short stacking energy: -150.684 Base-Backbone interact. energy: 0.095 local terms energy: -147.177183 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -573.324694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.324694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.626852 (E_RNA) where: Base-Base interactions energy: -417.352 where: short stacking energy: -156.439 Base-Backbone interact. energy: -0.512 local terms energy: -155.762950 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -44.098 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: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -508.412238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.412238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.646551 (E_RNA) where: Base-Base interactions energy: -382.039 where: short stacking energy: -135.934 Base-Backbone interact. energy: -1.859 local terms energy: -137.748960 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 13.234 (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: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -521.352107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.352107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.530092 (E_RNA) where: Base-Base interactions energy: -386.796 where: short stacking energy: -147.501 Base-Backbone interact. energy: -0.330 local terms energy: -137.221309 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -476.241110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.241110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.780219 (E_RNA) where: Base-Base interactions energy: -351.097 where: short stacking energy: -132.808 Base-Backbone interact. energy: -0.660 local terms energy: -129.023164 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -519.536429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.536429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.757301 (E_RNA) where: Base-Base interactions energy: -375.883 where: short stacking energy: -139.143 Base-Backbone interact. energy: 0.862 local terms energy: -145.736733 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -41.668 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -453.281064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.281064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.500776 (E_RNA) where: Base-Base interactions energy: -337.512 where: short stacking energy: -128.508 Base-Backbone interact. energy: -0.138 local terms energy: -121.851617 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 6.220 (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: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -465.167707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.167707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.465746 (E_RNA) where: Base-Base interactions energy: -349.959 where: short stacking energy: -124.488 Base-Backbone interact. energy: 0.159 local terms energy: -116.666558 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -405.707346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.707346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.801525 (E_RNA) where: Base-Base interactions energy: -296.881 where: short stacking energy: -110.275 Base-Backbone interact. energy: 0.190 local terms energy: -117.691974 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 8.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -602.511144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.511144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.666277 (E_RNA) where: Base-Base interactions energy: -435.169 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.160 local terms energy: -167.337524 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -52.005 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: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -582.377664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.377664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.541241 (E_RNA) where: Base-Base interactions energy: -426.248 where: short stacking energy: -161.217 Base-Backbone interact. energy: -0.369 local terms energy: -156.706129 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -46.477 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -541.858541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.858541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.378713 (E_RNA) where: Base-Base interactions energy: -401.356 where: short stacking energy: -153.589 Base-Backbone interact. energy: 2.362 local terms energy: -143.384246 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -38.967 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: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -537.096193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.096193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.585391 (E_RNA) where: Base-Base interactions energy: -384.667 where: short stacking energy: -145.276 Base-Backbone interact. energy: -0.256 local terms energy: -153.673719 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -525.495090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.495090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.717540 (E_RNA) where: Base-Base interactions energy: -384.392 where: short stacking energy: -146.506 Base-Backbone interact. energy: -0.984 local terms energy: -143.341090 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -42.749 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -523.381453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.381453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.746773 (E_RNA) where: Base-Base interactions energy: -384.071 where: short stacking energy: -145.977 Base-Backbone interact. energy: -0.014 local terms energy: -145.458809 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -476.778932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.778932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.848472 (E_RNA) where: Base-Base interactions energy: -349.227 where: short stacking energy: -135.746 Base-Backbone interact. energy: -1.726 local terms energy: -131.895924 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -472.158542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.158542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.644961 (E_RNA) where: Base-Base interactions energy: -342.423 where: short stacking energy: -129.900 Base-Backbone interact. energy: -1.094 local terms energy: -134.127468 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 5.486 (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: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -487.134630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.134630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.907617 (E_RNA) where: Base-Base interactions energy: -358.799 where: short stacking energy: -134.662 Base-Backbone interact. energy: -0.393 local terms energy: -129.716244 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -385.603394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.603394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.046057 (E_RNA) where: Base-Base interactions energy: -293.323 where: short stacking energy: -103.347 Base-Backbone interact. energy: 1.751 local terms energy: -104.473311 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -26.078 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: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -600.906752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.906752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.959083 (E_RNA) where: Base-Base interactions energy: -435.809 where: short stacking energy: -169.018 Base-Backbone interact. energy: -0.043 local terms energy: -165.107607 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -575.342088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.342088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.543701 (E_RNA) where: Base-Base interactions energy: -424.341 where: short stacking energy: -160.178 Base-Backbone interact. energy: -0.335 local terms energy: -151.460107 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -536.062607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.062607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.964519 (E_RNA) where: Base-Base interactions energy: -390.327 where: short stacking energy: -147.243 Base-Backbone interact. energy: -0.199 local terms energy: -148.319014 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -546.501930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.501930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.562739 (E_RNA) where: Base-Base interactions energy: -410.788 where: short stacking energy: -153.699 Base-Backbone interact. energy: -0.109 local terms energy: -135.666439 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -39.546 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: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -528.558483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.558483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.292367 (E_RNA) where: Base-Base interactions energy: -393.008 where: short stacking energy: -149.804 Base-Backbone interact. energy: 1.045 local terms energy: -140.102235 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.772 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -498.697042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.697042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.101749 (E_RNA) where: Base-Base interactions energy: -367.575 where: short stacking energy: -135.450 Base-Backbone interact. energy: 0.045 local terms energy: -138.571553 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 7.405 (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: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -466.861429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.861429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.779350 (E_RNA) where: Base-Base interactions energy: -358.567 where: short stacking energy: -132.849 Base-Backbone interact. energy: -1.409 local terms energy: -111.802849 where: bonds (distance) C4'-P energy: -10.113 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -468.975235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.975235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.311172 (E_RNA) where: Base-Base interactions energy: -341.248 where: short stacking energy: -128.254 Base-Backbone interact. energy: -0.224 local terms energy: -134.838602 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 7.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -482.132403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.132403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.441924 (E_RNA) where: Base-Base interactions energy: -355.641 where: short stacking energy: -126.398 Base-Backbone interact. energy: -0.042 local terms energy: -127.759118 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -37.545 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: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -380.903216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.903216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.753357 (E_RNA) where: Base-Base interactions energy: -278.657 where: short stacking energy: -112.121 Base-Backbone interact. energy: 0.128 local terms energy: -112.813220 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -29.376 Dist. restrs. and SS energy: 9.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -604.231988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.231988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.502295 (E_RNA) where: Base-Base interactions energy: -438.137 where: short stacking energy: -170.540 Base-Backbone interact. energy: -0.000 local terms energy: -166.364790 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -51.597 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: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -581.036305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.036305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.306315 (E_RNA) where: Base-Base interactions energy: -433.170 where: short stacking energy: -158.321 Base-Backbone interact. energy: 0.155 local terms energy: -148.291322 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -47.191 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: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -530.065035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.065035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.046009 (E_RNA) where: Base-Base interactions energy: -385.985 where: short stacking energy: -146.392 Base-Backbone interact. energy: -0.332 local terms energy: -149.169596 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.441 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -536.539811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.539811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.723031 (E_RNA) where: Base-Base interactions energy: -391.030 where: short stacking energy: -149.090 Base-Backbone interact. energy: -0.076 local terms energy: -148.340637 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -533.037982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.037982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.593408 (E_RNA) where: Base-Base interactions energy: -391.510 where: short stacking energy: -137.636 Base-Backbone interact. energy: 0.894 local terms energy: -142.977862 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -40.484 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -482.259049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.259049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.880874 (E_RNA) where: Base-Base interactions energy: -354.075 where: short stacking energy: -133.050 Base-Backbone interact. energy: -0.707 local terms energy: -131.098386 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -487.614207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.614207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.494605 (E_RNA) where: Base-Base interactions energy: -376.883 where: short stacking energy: -137.826 Base-Backbone interact. energy: 1.122 local terms energy: -117.734503 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 5.880 (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: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -452.235165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.235165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.517533 (E_RNA) where: Base-Base interactions energy: -335.866 where: short stacking energy: -120.292 Base-Backbone interact. energy: -0.128 local terms energy: -122.524244 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -33.045 Dist. restrs. and SS energy: 6.282 (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: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -460.428955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.428955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.978167 (E_RNA) where: Base-Base interactions energy: -342.393 where: short stacking energy: -135.394 Base-Backbone interact. energy: 0.863 local terms energy: -122.448366 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -11.836 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -351.781654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.781654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.332936 (E_RNA) where: Base-Base interactions energy: -248.390 where: short stacking energy: -102.291 Base-Backbone interact. energy: -0.486 local terms energy: -114.457046 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -23.192 Dist. restrs. and SS energy: 11.551 (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: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -599.902146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.902146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.075834 (E_RNA) where: Base-Base interactions energy: -433.062 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.001 local terms energy: -167.012183 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -578.668555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.668555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.828994 (E_RNA) where: Base-Base interactions energy: -425.842 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.276 local terms energy: -152.711441 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -559.134682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.134682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.226605 (E_RNA) where: Base-Base interactions energy: -410.695 where: short stacking energy: -155.331 Base-Backbone interact. energy: -0.022 local terms energy: -149.509931 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -535.124295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.124295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.767600 (E_RNA) where: Base-Base interactions energy: -395.550 where: short stacking energy: -146.568 Base-Backbone interact. energy: -0.558 local terms energy: -140.225366 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -531.650490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.650490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.245459 (E_RNA) where: Base-Base interactions energy: -401.132 where: short stacking energy: -145.679 Base-Backbone interact. energy: 0.006 local terms energy: -131.119409 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -483.139860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.139860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.801554 (E_RNA) where: Base-Base interactions energy: -360.031 where: short stacking energy: -139.461 Base-Backbone interact. energy: 2.301 local terms energy: -134.071908 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: 8.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -489.705520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.705520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.000774 (E_RNA) where: Base-Base interactions energy: -375.415 where: short stacking energy: -137.777 Base-Backbone interact. energy: -0.080 local terms energy: -118.505602 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -482.150965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.150965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.833138 (E_RNA) where: Base-Base interactions energy: -359.004 where: short stacking energy: -137.007 Base-Backbone interact. energy: 0.419 local terms energy: -125.248010 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -450.905602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.905602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.881145 (E_RNA) where: Base-Base interactions energy: -336.219 where: short stacking energy: -129.653 Base-Backbone interact. energy: -1.551 local terms energy: -120.111311 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -31.923 Dist. restrs. and SS energy: 6.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -362.716413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.716413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.258649 (E_RNA) where: Base-Base interactions energy: -265.703 where: short stacking energy: -105.747 Base-Backbone interact. energy: -0.219 local terms energy: -105.336860 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: 8.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -607.785748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.785748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.057172 (E_RNA) where: Base-Base interactions energy: -435.216 where: short stacking energy: -164.222 Base-Backbone interact. energy: -0.238 local terms energy: -172.603435 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -577.579915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.579915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.962791 (E_RNA) where: Base-Base interactions energy: -416.860 where: short stacking energy: -155.385 Base-Backbone interact. energy: -0.030 local terms energy: -161.072383 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -45.275 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: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -556.660722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.660722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.516390 (E_RNA) where: Base-Base interactions energy: -401.600 where: short stacking energy: -154.948 Base-Backbone interact. energy: -0.110 local terms energy: -157.806378 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -45.057 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -543.241059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.241059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.443638 (E_RNA) where: Base-Base interactions energy: -397.930 where: short stacking energy: -144.975 Base-Backbone interact. energy: 0.219 local terms energy: -145.732159 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -40.001 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: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -522.258859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.258859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.810049 (E_RNA) where: Base-Base interactions energy: -386.529 where: short stacking energy: -144.086 Base-Backbone interact. energy: 0.540 local terms energy: -138.030988 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -505.054780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.054780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.690031 (E_RNA) where: Base-Base interactions energy: -364.931 where: short stacking energy: -135.177 Base-Backbone interact. energy: 0.298 local terms energy: -143.057356 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -484.794060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.794060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.506801 (E_RNA) where: Base-Base interactions energy: -357.053 where: short stacking energy: -137.606 Base-Backbone interact. energy: -1.000 local terms energy: -132.453739 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -480.128120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.128120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.123601 (E_RNA) where: Base-Base interactions energy: -366.735 where: short stacking energy: -137.511 Base-Backbone interact. energy: 0.065 local terms energy: -115.453442 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 1.995 (S_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: 35 Temperature: 1.300000 Total energy: -470.041495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.041495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.546235 (E_RNA) where: Base-Base interactions energy: -339.837 where: short stacking energy: -132.163 Base-Backbone interact. energy: 0.654 local terms energy: -135.362649 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -348.101936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.101936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.276610 (E_RNA) where: Base-Base interactions energy: -250.354 where: short stacking energy: -89.993 Base-Backbone interact. energy: -0.090 local terms energy: -111.832462 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -26.241 Dist. restrs. and SS energy: 14.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -566.288278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.288278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.397271 (E_RNA) where: Base-Base interactions energy: -416.584 where: short stacking energy: -157.397 Base-Backbone interact. energy: -0.032 local terms energy: -149.781758 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -46.240 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: 36 Temperature: 0.950000 Total energy: -593.548406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.548406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.902743 (E_RNA) where: Base-Base interactions energy: -431.854 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.001 local terms energy: -162.047759 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -554.763464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.763464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.944559 (E_RNA) where: Base-Base interactions energy: -404.911 where: short stacking energy: -149.772 Base-Backbone interact. energy: -0.505 local terms energy: -149.528701 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -42.163 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -575.281983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.281983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.652758 (E_RNA) where: Base-Base interactions energy: -433.489 where: short stacking energy: -169.240 Base-Backbone interact. energy: 0.115 local terms energy: -142.279430 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -537.752405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.752405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.996579 (E_RNA) where: Base-Base interactions energy: -397.282 where: short stacking energy: -143.043 Base-Backbone interact. energy: 0.629 local terms energy: -142.125349 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -514.700780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.700780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.007548 (E_RNA) where: Base-Base interactions energy: -385.667 where: short stacking energy: -142.515 Base-Backbone interact. energy: 1.687 local terms energy: -133.027911 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -41.419 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -465.995347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.995347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.568118 (E_RNA) where: Base-Base interactions energy: -346.913 where: short stacking energy: -136.564 Base-Backbone interact. energy: -0.078 local terms energy: -128.576989 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 9.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -475.293401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.293401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.081632 (E_RNA) where: Base-Base interactions energy: -356.099 where: short stacking energy: -127.793 Base-Backbone interact. energy: -0.054 local terms energy: -121.928084 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -451.630953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.630953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.846478 (E_RNA) where: Base-Base interactions energy: -323.913 where: short stacking energy: -123.752 Base-Backbone interact. energy: -1.121 local terms energy: -131.812358 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -32.198 Dist. restrs. and SS energy: 5.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -388.723661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.723661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.770466 (E_RNA) where: Base-Base interactions energy: -285.734 where: short stacking energy: -93.510 Base-Backbone interact. energy: -0.482 local terms energy: -109.554417 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 7.047 (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: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -575.059028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.059028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.298303 (E_RNA) where: Base-Base interactions energy: -422.705 where: short stacking energy: -158.973 Base-Backbone interact. energy: -0.173 local terms energy: -153.312565 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -44.941 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -597.003796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.003796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.085149 (E_RNA) where: Base-Base interactions energy: -435.049 where: short stacking energy: -166.408 Base-Backbone interact. energy: -0.001 local terms energy: -162.035804 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -49.202 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: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -556.632325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.632325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.151350 (E_RNA) where: Base-Base interactions energy: -406.419 where: short stacking energy: -152.245 Base-Backbone interact. energy: 0.323 local terms energy: -151.055652 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -537.395632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.395632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.315305 (E_RNA) where: Base-Base interactions energy: -387.315 where: short stacking energy: -142.828 Base-Backbone interact. energy: 0.637 local terms energy: -152.436041 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -570.978951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.978951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.767948 (E_RNA) where: Base-Base interactions energy: -419.811 where: short stacking energy: -162.403 Base-Backbone interact. energy: -0.077 local terms energy: -151.880190 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -46.799 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: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -499.469854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.469854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.272555 (E_RNA) where: Base-Base interactions energy: -378.677 where: short stacking energy: -148.401 Base-Backbone interact. energy: 0.428 local terms energy: -127.023746 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: 5.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -469.200385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.200385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.400796 (E_RNA) where: Base-Base interactions energy: -349.797 where: short stacking energy: -128.222 Base-Backbone interact. energy: -0.403 local terms energy: -129.200903 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -35.151 Dist. restrs. and SS energy: 10.200 (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: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -473.060321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.060321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.186017 (E_RNA) where: Base-Base interactions energy: -352.145 where: short stacking energy: -127.037 Base-Backbone interact. energy: -0.119 local terms energy: -122.921984 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -471.959580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.959580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.985027 (E_RNA) where: Base-Base interactions energy: -350.240 where: short stacking energy: -132.664 Base-Backbone interact. energy: -0.014 local terms energy: -123.730495 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -420.814032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.814032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.657104 (E_RNA) where: Base-Base interactions energy: -308.369 where: short stacking energy: -118.454 Base-Backbone interact. energy: 6.599 local terms energy: -123.887686 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: 4.843 (S_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: 38 Temperature: 0.900000 Total energy: -601.596225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.596225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.820561 (E_RNA) where: Base-Base interactions energy: -443.794 where: short stacking energy: -171.035 Base-Backbone interact. energy: -0.001 local terms energy: -158.025594 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -52.078 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: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -564.178197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.178197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.805025 (E_RNA) where: Base-Base interactions energy: -417.057 where: short stacking energy: -154.909 Base-Backbone interact. energy: -0.365 local terms energy: -148.036745 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -549.718068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.718068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.814189 (E_RNA) where: Base-Base interactions energy: -400.624 where: short stacking energy: -149.927 Base-Backbone interact. energy: 0.563 local terms energy: -149.753926 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -40.968 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: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -540.495811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.495811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.011710 (E_RNA) where: Base-Base interactions energy: -396.975 where: short stacking energy: -146.775 Base-Backbone interact. energy: 1.983 local terms energy: -146.020123 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -41.912 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: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -578.846981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.846981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.891615 (E_RNA) where: Base-Base interactions energy: -420.839 where: short stacking energy: -162.121 Base-Backbone interact. energy: 0.910 local terms energy: -158.962709 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -499.755498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.755498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.245727 (E_RNA) where: Base-Base interactions energy: -360.498 where: short stacking energy: -144.072 Base-Backbone interact. energy: -0.486 local terms energy: -142.261477 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -42.676 Dist. restrs. and SS energy: 3.490 (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: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -488.865403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.865403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.161800 (E_RNA) where: Base-Base interactions energy: -361.774 where: short stacking energy: -136.739 Base-Backbone interact. energy: 5.508 local terms energy: -135.895889 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -461.737524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.737524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.641331 (E_RNA) where: Base-Base interactions energy: -338.193 where: short stacking energy: -126.775 Base-Backbone interact. energy: -0.093 local terms energy: -128.355310 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -32.719 Dist. restrs. and SS energy: 4.904 (S_DIST_RNA) chem. 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: -466.407969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.407969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.049225 (E_RNA) where: Base-Base interactions energy: -341.861 where: short stacking energy: -134.825 Base-Backbone interact. energy: -0.308 local terms energy: -128.879951 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -451.393911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.393911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.531808 (E_RNA) where: Base-Base interactions energy: -329.011 where: short stacking energy: -120.085 Base-Backbone interact. energy: -0.306 local terms energy: -125.215327 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 3.138 (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: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -604.436601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.436601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.516574 (E_RNA) where: Base-Base interactions energy: -442.770 where: short stacking energy: -172.435 Base-Backbone interact. energy: -0.283 local terms energy: -161.463734 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -50.913 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: 39 Temperature: 0.950000 Total energy: -572.163784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.163784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.217239 (E_RNA) where: Base-Base interactions energy: -422.219 where: short stacking energy: -155.616 Base-Backbone interact. energy: -0.088 local terms energy: -150.692143 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -550.141720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.141720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.353833 (E_RNA) where: Base-Base interactions energy: -413.177 where: short stacking energy: -151.188 Base-Backbone interact. energy: -0.401 local terms energy: -137.249387 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -591.930890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.930890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.306872 (E_RNA) where: Base-Base interactions energy: -431.800 where: short stacking energy: -164.763 Base-Backbone interact. energy: -0.001 local terms energy: -160.505260 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -51.998 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: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -536.443730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.443730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.021863 (E_RNA) where: Base-Base interactions energy: -395.774 where: short stacking energy: -148.601 Base-Backbone interact. energy: -0.179 local terms energy: -141.068970 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -40.115 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: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -512.263343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.263343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.740867 (E_RNA) where: Base-Base interactions energy: -374.734 where: short stacking energy: -141.798 Base-Backbone interact. energy: 0.234 local terms energy: -140.241165 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -38.798 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: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -505.346022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.346022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.004715 (E_RNA) where: Base-Base interactions energy: -380.812 where: short stacking energy: -141.011 Base-Backbone interact. energy: -0.518 local terms energy: -128.675023 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 4.659 (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: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -483.434040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.434040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.776892 (E_RNA) where: Base-Base interactions energy: -355.472 where: short stacking energy: -135.281 Base-Backbone interact. energy: -1.709 local terms energy: -131.595723 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -447.786794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.786794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.891316 (E_RNA) where: Base-Base interactions energy: -331.805 where: short stacking energy: -123.144 Base-Backbone interact. energy: -1.994 local terms energy: -120.092607 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 6.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -480.655882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.655882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.083097 (E_RNA) where: Base-Base interactions energy: -347.209 where: short stacking energy: -137.840 Base-Backbone interact. energy: -0.745 local terms energy: -137.129976 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 4.427 (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: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -608.413349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.413349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.821086 (E_RNA) where: Base-Base interactions energy: -448.221 where: short stacking energy: -172.741 Base-Backbone interact. energy: -0.001 local terms energy: -160.599436 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -566.038151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.038151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.283418 (E_RNA) where: Base-Base interactions energy: -423.668 where: short stacking energy: -161.651 Base-Backbone interact. energy: -0.152 local terms energy: -144.360641 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -44.649 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.897 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -604.317358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.317358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.437634 (E_RNA) where: Base-Base interactions energy: -440.949 where: short stacking energy: -170.993 Base-Backbone interact. energy: -0.003 local terms energy: -163.485835 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -33.618 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -50.279 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: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -533.530723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.530723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.093439 (E_RNA) where: Base-Base interactions energy: -398.527 where: short stacking energy: -149.469 Base-Backbone interact. energy: -0.424 local terms energy: -135.142675 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -39.379 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: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -524.222992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.222992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.379110 (E_RNA) where: Base-Base interactions energy: -398.130 where: short stacking energy: -150.239 Base-Backbone interact. energy: 4.640 local terms energy: -130.889396 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -497.899943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.899943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.535697 (E_RNA) where: Base-Base interactions energy: -354.439 where: short stacking energy: -134.578 Base-Backbone interact. energy: -0.017 local terms energy: -148.080041 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -500.026110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.026110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.512662 (E_RNA) where: Base-Base interactions energy: -370.103 where: short stacking energy: -141.934 Base-Backbone interact. energy: 0.812 local terms energy: -133.222007 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -472.549293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.549293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.799309 (E_RNA) where: Base-Base interactions energy: -353.737 where: short stacking energy: -132.690 Base-Backbone interact. energy: 0.344 local terms energy: -127.763256 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.357 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -437.716574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.716574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.502106 (E_RNA) where: Base-Base interactions energy: -319.288 where: short stacking energy: -115.815 Base-Backbone interact. energy: -0.331 local terms energy: -123.882938 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 5.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -465.641385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.641385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.585220 (E_RNA) where: Base-Base interactions energy: -357.069 where: short stacking energy: -139.998 Base-Backbone interact. energy: -0.159 local terms energy: -113.356670 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -32.497 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -605.238206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.238206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.375104 (E_RNA) where: Base-Base interactions energy: -445.866 where: short stacking energy: -174.947 Base-Backbone interact. energy: -0.008 local terms energy: -159.501470 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -50.950 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: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -607.529068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.529068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.675067 (E_RNA) where: Base-Base interactions energy: -444.550 where: short stacking energy: -171.821 Base-Backbone interact. energy: -0.003 local terms energy: -163.121549 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -50.708 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: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -557.449696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.449696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.978980 (E_RNA) where: Base-Base interactions energy: -404.200 where: short stacking energy: -148.713 Base-Backbone interact. energy: -0.418 local terms energy: -153.361620 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -541.755218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.755218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.018408 (E_RNA) where: Base-Base interactions energy: -409.605 where: short stacking energy: -152.299 Base-Backbone interact. energy: 1.315 local terms energy: -133.728044 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -37.571 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: 41 Temperature: 1.100000 Total energy: -526.720397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.720397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.181052 (E_RNA) where: Base-Base interactions energy: -398.734 where: short stacking energy: -150.005 Base-Backbone interact. energy: 1.729 local terms energy: -130.176731 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -521.303417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.303417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.776295 (E_RNA) where: Base-Base interactions energy: -386.322 where: short stacking energy: -138.906 Base-Backbone interact. energy: 1.798 local terms energy: -137.252225 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -40.043 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: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -485.250146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.250146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.722231 (E_RNA) where: Base-Base interactions energy: -358.863 where: short stacking energy: -126.445 Base-Backbone interact. energy: -1.411 local terms energy: -129.448932 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: 4.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -470.655178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.655178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.949873 (E_RNA) where: Base-Base interactions energy: -342.105 where: short stacking energy: -129.954 Base-Backbone interact. energy: 1.483 local terms energy: -135.356889 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 5.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -448.820567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.820567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.589855 (E_RNA) where: Base-Base interactions energy: -339.560 where: short stacking energy: -124.196 Base-Backbone interact. energy: -0.134 local terms energy: -116.895597 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -31.683 Dist. restrs. and SS energy: 7.769 (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: 41 Temperature: 1.350000 Total energy: -444.742003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.742003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.961368 (E_RNA) where: Base-Base interactions energy: -329.750 where: short stacking energy: -118.824 Base-Backbone interact. energy: 0.709 local terms energy: -118.919751 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -604.836367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.836367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.903373 (E_RNA) where: Base-Base interactions energy: -439.586 where: short stacking energy: -170.854 Base-Backbone interact. energy: -0.017 local terms energy: -165.299750 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -604.220688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.220688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.227196 (E_RNA) where: Base-Base interactions energy: -439.630 where: short stacking energy: -169.327 Base-Backbone interact. energy: -0.012 local terms energy: -164.584458 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -565.677472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.677472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.941416 (E_RNA) where: Base-Base interactions energy: -421.632 where: short stacking energy: -162.137 Base-Backbone interact. energy: -0.080 local terms energy: -144.229319 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -43.745 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -538.601482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.601482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.855491 (E_RNA) where: Base-Base interactions energy: -404.333 where: short stacking energy: -154.524 Base-Backbone interact. energy: 0.569 local terms energy: -135.091123 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -42.068 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -533.809996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.809996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.934314 (E_RNA) where: Base-Base interactions energy: -387.534 where: short stacking energy: -146.348 Base-Backbone interact. energy: -1.204 local terms energy: -147.196382 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 2.124 (S_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: 42 Temperature: 1.150000 Total energy: -522.993070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.993070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.517201 (E_RNA) where: Base-Base interactions energy: -398.627 where: short stacking energy: -149.772 Base-Backbone interact. energy: -0.124 local terms energy: -124.765586 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -480.571890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.571890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.835963 (E_RNA) where: Base-Base interactions energy: -354.830 where: short stacking energy: -129.043 Base-Backbone interact. energy: -0.293 local terms energy: -129.414034 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -497.270509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.270509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.338327 (E_RNA) where: Base-Base interactions energy: -375.884 where: short stacking energy: -131.739 Base-Backbone interact. energy: -2.003 local terms energy: -123.451620 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -437.410635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.410635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.111823 (E_RNA) where: Base-Base interactions energy: -319.151 where: short stacking energy: -114.900 Base-Backbone interact. energy: -0.965 local terms energy: -124.996256 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -32.426 Dist. restrs. and SS energy: 7.701 (S_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: 42 Temperature: 1.350000 Total energy: -429.258552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.258552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.128071 (E_RNA) where: Base-Base interactions energy: -324.525 where: short stacking energy: -127.843 Base-Backbone interact. energy: 3.740 local terms energy: -115.343469 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -34.400 Dist. restrs. and SS energy: 6.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -606.961507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.961507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.079770 (E_RNA) where: Base-Base interactions energy: -436.028 where: short stacking energy: -168.172 Base-Backbone interact. energy: -0.008 local terms energy: -171.044344 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -51.215 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: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -605.621355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.621355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.951956 (E_RNA) where: Base-Base interactions energy: -429.663 where: short stacking energy: -169.530 Base-Backbone interact. energy: -0.000 local terms energy: -176.288378 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -51.722 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: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -576.792711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.792711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.946670 (E_RNA) where: Base-Base interactions energy: -415.148 where: short stacking energy: -153.951 Base-Backbone interact. energy: -0.218 local terms energy: -161.580755 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -47.705 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: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -530.443017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.443017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.600806 (E_RNA) where: Base-Base interactions energy: -390.334 where: short stacking energy: -145.193 Base-Backbone interact. energy: -0.419 local terms energy: -140.847877 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -543.380519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.380519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.969679 (E_RNA) where: Base-Base interactions energy: -411.009 where: short stacking energy: -159.121 Base-Backbone interact. energy: -0.341 local terms energy: -132.619960 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -520.331930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.331930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.054541 (E_RNA) where: Base-Base interactions energy: -390.505 where: short stacking energy: -144.470 Base-Backbone interact. energy: -0.740 local terms energy: -129.809675 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -476.367588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.367588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.644475 (E_RNA) where: Base-Base interactions energy: -354.434 where: short stacking energy: -137.550 Base-Backbone interact. energy: -0.101 local terms energy: -126.128500 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: 4.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -487.356643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.356643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.171974 (E_RNA) where: Base-Base interactions energy: -361.821 where: short stacking energy: -135.693 Base-Backbone interact. energy: -0.531 local terms energy: -134.820541 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 9.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -431.092128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.092128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.051113 (E_RNA) where: Base-Base interactions energy: -329.823 where: short stacking energy: -132.778 Base-Backbone interact. energy: -0.328 local terms energy: -114.900210 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -34.137 Dist. restrs. and SS energy: 13.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -423.752495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.752495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.689368 (E_RNA) where: Base-Base interactions energy: -307.225 where: short stacking energy: -105.676 Base-Backbone interact. energy: -0.735 local terms energy: -119.729300 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -30.386 Dist. restrs. and SS energy: 3.937 (S_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: 44 Temperature: 0.900000 Total energy: -605.645754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.645754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.052788 (E_RNA) where: Base-Base interactions energy: -446.313 where: short stacking energy: -173.757 Base-Backbone interact. energy: -0.000 local terms energy: -159.739716 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -49.351 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: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -596.665231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.665231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.741541 (E_RNA) where: Base-Base interactions energy: -430.420 where: short stacking energy: -169.784 Base-Backbone interact. energy: -0.001 local terms energy: -166.320670 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -562.319931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.319931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.648649 (E_RNA) where: Base-Base interactions energy: -419.352 where: short stacking energy: -155.778 Base-Backbone interact. energy: -0.245 local terms energy: -143.051465 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -543.571116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.571116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.561141 (E_RNA) where: Base-Base interactions energy: -404.449 where: short stacking energy: -146.243 Base-Backbone interact. energy: -1.628 local terms energy: -139.483961 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -535.378134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.378134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.507936 (E_RNA) where: Base-Base interactions energy: -399.572 where: short stacking energy: -148.485 Base-Backbone interact. energy: 3.447 local terms energy: -139.382723 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -548.281869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.281869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.815889 (E_RNA) where: Base-Base interactions energy: -394.091 where: short stacking energy: -146.168 Base-Backbone interact. energy: 0.816 local terms energy: -155.540843 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -502.155297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.155297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.037426 (E_RNA) where: Base-Base interactions energy: -369.683 where: short stacking energy: -141.506 Base-Backbone interact. energy: 0.172 local terms energy: -138.525952 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: 5.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -485.619666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.619666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.730409 (E_RNA) where: Base-Base interactions energy: -361.291 where: short stacking energy: -132.957 Base-Backbone interact. energy: -1.161 local terms energy: -125.516285 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -419.743974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.743974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.137911 (E_RNA) where: Base-Base interactions energy: -300.215 where: short stacking energy: -110.391 Base-Backbone interact. energy: 0.097 local terms energy: -126.020218 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -31.632 Dist. restrs. and SS energy: 6.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -420.394105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.394105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.434461 (E_RNA) where: Base-Base interactions energy: -319.717 where: short stacking energy: -117.049 Base-Backbone interact. energy: 0.079 local terms energy: -108.795917 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -32.778 Dist. restrs. and SS energy: 8.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -605.730971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.730971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.943464 (E_RNA) where: Base-Base interactions energy: -446.707 where: short stacking energy: -172.819 Base-Backbone interact. energy: -0.002 local terms energy: -159.234391 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -581.766994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.766994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.971199 (E_RNA) where: Base-Base interactions energy: -422.359 where: short stacking energy: -158.217 Base-Backbone interact. energy: -0.247 local terms energy: -159.365514 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -48.421 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: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -593.198236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.198236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.639433 (E_RNA) where: Base-Base interactions energy: -425.204 where: short stacking energy: -163.001 Base-Backbone interact. energy: -0.020 local terms energy: -168.415532 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -51.899 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: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -537.934321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.934321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.680802 (E_RNA) where: Base-Base interactions energy: -393.664 where: short stacking energy: -145.885 Base-Backbone interact. energy: -0.645 local terms energy: -144.372142 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -43.225 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: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -537.019691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.019691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.786894 (E_RNA) where: Base-Base interactions energy: -399.475 where: short stacking energy: -149.465 Base-Backbone interact. energy: -0.606 local terms energy: -137.706210 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -40.879 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: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -528.427372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.427372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.238709 (E_RNA) where: Base-Base interactions energy: -379.250 where: short stacking energy: -141.925 Base-Backbone interact. energy: 0.033 local terms energy: -151.021909 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -492.735326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.735326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.466690 (E_RNA) where: Base-Base interactions energy: -361.048 where: short stacking energy: -136.505 Base-Backbone interact. energy: 0.672 local terms energy: -135.089947 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 2.731 (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: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -503.897668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.897668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.420114 (E_RNA) where: Base-Base interactions energy: -370.369 where: short stacking energy: -130.987 Base-Backbone interact. energy: -0.737 local terms energy: -134.349821 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -35.186 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -443.328482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.328482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.771221 (E_RNA) where: Base-Base interactions energy: -317.784 where: short stacking energy: -114.381 Base-Backbone interact. energy: 0.846 local terms energy: -128.832968 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -443.621536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.621536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.745243 (E_RNA) where: Base-Base interactions energy: -327.057 where: short stacking energy: -120.185 Base-Backbone interact. energy: -1.800 local terms energy: -120.888032 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -37.475 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: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -600.284887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.284887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.420875 (E_RNA) where: Base-Base interactions energy: -439.613 where: short stacking energy: -171.858 Base-Backbone interact. energy: -0.001 local terms energy: -160.806973 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -579.980826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.980826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.237511 (E_RNA) where: Base-Base interactions energy: -416.552 where: short stacking energy: -155.659 Base-Backbone interact. energy: -1.065 local terms energy: -162.620668 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -46.070 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: 46 Temperature: 1.000000 Total energy: -597.482723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.482723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.203904 (E_RNA) where: Base-Base interactions energy: -432.454 where: short stacking energy: -170.316 Base-Backbone interact. energy: -0.002 local terms energy: -165.748112 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -51.801 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: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -536.133664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.133664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.738526 (E_RNA) where: Base-Base interactions energy: -393.534 where: short stacking energy: -152.952 Base-Backbone interact. energy: 0.316 local terms energy: -144.240000 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -543.041801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.041801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.796195 (E_RNA) where: Base-Base interactions energy: -392.154 where: short stacking energy: -145.330 Base-Backbone interact. energy: -1.096 local terms energy: -150.546044 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -40.262 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: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -525.726861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.726861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.322092 (E_RNA) where: Base-Base interactions energy: -388.412 where: short stacking energy: -146.069 Base-Backbone interact. energy: -0.480 local terms energy: -137.429999 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -42.095 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: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -508.447757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.447757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.382905 (E_RNA) where: Base-Base interactions energy: -374.331 where: short stacking energy: -136.361 Base-Backbone interact. energy: -0.000 local terms energy: -135.051209 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -490.953131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.953131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.642569 (E_RNA) where: Base-Base interactions energy: -366.611 where: short stacking energy: -140.553 Base-Backbone interact. energy: -0.523 local terms energy: -132.508325 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 8.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -438.007862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.007862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.595608 (E_RNA) where: Base-Base interactions energy: -338.270 where: short stacking energy: -126.064 Base-Backbone interact. energy: 1.522 local terms energy: -106.847896 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -411.395746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.395746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.296127 (E_RNA) where: Base-Base interactions energy: -306.591 where: short stacking energy: -117.078 Base-Backbone interact. energy: -0.457 local terms energy: -111.247587 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: 6.900 (S_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: 47 Temperature: 0.900000 Total energy: -600.803758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.803758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.909776 (E_RNA) where: Base-Base interactions energy: -436.799 where: short stacking energy: -170.022 Base-Backbone interact. energy: -0.000 local terms energy: -164.110035 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -599.711178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.711178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.866661 (E_RNA) where: Base-Base interactions energy: -441.243 where: short stacking energy: -167.564 Base-Backbone interact. energy: -0.008 local terms energy: -158.616240 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -52.299 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: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -569.154350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.154350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.826566 (E_RNA) where: Base-Base interactions energy: -414.834 where: short stacking energy: -155.112 Base-Backbone interact. energy: -0.135 local terms energy: -155.099718 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -541.660452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.660452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.041121 (E_RNA) where: Base-Base interactions energy: -396.795 where: short stacking energy: -147.227 Base-Backbone interact. energy: 1.414 local terms energy: -146.659918 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -42.150 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -530.237365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.237365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.700884 (E_RNA) where: Base-Base interactions energy: -388.960 where: short stacking energy: -148.121 Base-Backbone interact. energy: -0.131 local terms energy: -141.609752 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -41.993 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: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -522.064135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.064135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.640054 (E_RNA) where: Base-Base interactions energy: -388.942 where: short stacking energy: -145.705 Base-Backbone interact. energy: 2.746 local terms energy: -136.444041 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -40.290 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: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -518.243794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.243794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.598953 (E_RNA) where: Base-Base interactions energy: -386.888 where: short stacking energy: -140.565 Base-Backbone interact. energy: 0.607 local terms energy: -132.318072 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -476.956500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.956500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.046398 (E_RNA) where: Base-Base interactions energy: -369.515 where: short stacking energy: -143.287 Base-Backbone interact. energy: -1.198 local terms energy: -118.333869 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 12.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -426.629198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.629198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.704085 (E_RNA) where: Base-Base interactions energy: -315.420 where: short stacking energy: -119.676 Base-Backbone interact. energy: -0.208 local terms energy: -123.075683 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 12.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -421.379897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.379897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.614488 (E_RNA) where: Base-Base interactions energy: -311.438 where: short stacking energy: -115.403 Base-Backbone interact. energy: 2.317 local terms energy: -122.493451 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -32.802 Dist. restrs. and SS energy: 10.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -602.733743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.733743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.871299 (E_RNA) where: Base-Base interactions energy: -443.991 where: short stacking energy: -169.785 Base-Backbone interact. energy: -0.006 local terms energy: -158.874734 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -49.862 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: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -590.265839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.265839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.250161 (E_RNA) where: Base-Base interactions energy: -431.586 where: short stacking energy: -168.817 Base-Backbone interact. energy: -0.004 local terms energy: -159.660736 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -51.536 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: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -566.556315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.556315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.844169 (E_RNA) where: Base-Base interactions energy: -409.361 where: short stacking energy: -150.371 Base-Backbone interact. energy: -0.171 local terms energy: -157.458451 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -553.944985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.944985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.689265 (E_RNA) where: Base-Base interactions energy: -412.561 where: short stacking energy: -157.092 Base-Backbone interact. energy: 1.143 local terms energy: -143.480114 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -537.274737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.274737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.703804 (E_RNA) where: Base-Base interactions energy: -398.501 where: short stacking energy: -147.914 Base-Backbone interact. energy: 0.728 local terms energy: -140.106480 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -507.355050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.355050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.916307 (E_RNA) where: Base-Base interactions energy: -365.420 where: short stacking energy: -136.733 Base-Backbone interact. energy: 2.060 local terms energy: -144.556737 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -41.222 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -508.222493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.222493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.332957 (E_RNA) where: Base-Base interactions energy: -378.854 where: short stacking energy: -140.055 Base-Backbone interact. energy: -1.098 local terms energy: -129.380467 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -471.474266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.474266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.687367 (E_RNA) where: Base-Base interactions energy: -351.694 where: short stacking energy: -133.956 Base-Backbone interact. energy: -1.418 local terms energy: -125.575549 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: 7.213 (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: 48 Temperature: 1.300000 Total energy: -422.379370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.379370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.594419 (E_RNA) where: Base-Base interactions energy: -309.460 where: short stacking energy: -119.816 Base-Backbone interact. energy: -1.587 local terms energy: -121.547346 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 10.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -420.892948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.892948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.905631 (E_RNA) where: Base-Base interactions energy: -312.816 where: short stacking energy: -118.588 Base-Backbone interact. energy: 2.104 local terms energy: -120.193795 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -30.449 Dist. restrs. and SS energy: 10.013 (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: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -603.837507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.837507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.914372 (E_RNA) where: Base-Base interactions energy: -431.616 where: short stacking energy: -164.679 Base-Backbone interact. energy: -0.003 local terms energy: -172.295466 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -48.742 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: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -575.680961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.680961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.128392 (E_RNA) where: Base-Base interactions energy: -420.232 where: short stacking energy: -155.179 Base-Backbone interact. energy: -0.034 local terms energy: -155.899265 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -588.562196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.562196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.709821 (E_RNA) where: Base-Base interactions energy: -435.364 where: short stacking energy: -169.017 Base-Backbone interact. energy: -0.005 local terms energy: -153.341477 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -530.190370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.190370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.742372 (E_RNA) where: Base-Base interactions energy: -396.629 where: short stacking energy: -147.186 Base-Backbone interact. energy: 0.721 local terms energy: -134.862455 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -41.885 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -532.123475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.123475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.561713 (E_RNA) where: Base-Base interactions energy: -391.595 where: short stacking energy: -139.772 Base-Backbone interact. energy: 0.257 local terms energy: -142.817860 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -41.912 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.595 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -522.041199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.041199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.638448 (E_RNA) where: Base-Base interactions energy: -388.344 where: short stacking energy: -145.502 Base-Backbone interact. energy: -0.306 local terms energy: -136.201112 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.213 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -493.727564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.727564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.599424 (E_RNA) where: Base-Base interactions energy: -361.905 where: short stacking energy: -134.437 Base-Backbone interact. energy: 0.149 local terms energy: -132.843049 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -37.516 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: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -454.286468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.286468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.226675 (E_RNA) where: Base-Base interactions energy: -341.896 where: short stacking energy: -130.288 Base-Backbone interact. energy: -1.073 local terms energy: -116.257228 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -464.887156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.887156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.932515 (E_RNA) where: Base-Base interactions energy: -347.851 where: short stacking energy: -121.590 Base-Backbone interact. energy: 0.714 local terms energy: -125.795411 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 8.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -421.969397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.969397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.016093 (E_RNA) where: Base-Base interactions energy: -314.864 where: short stacking energy: -108.736 Base-Backbone interact. energy: -0.179 local terms energy: -111.972540 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -30.919 Dist. restrs. and SS energy: 5.047 (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: 50 Temperature: 0.900000 Total energy: -607.839546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.839546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.031406 (E_RNA) where: Base-Base interactions energy: -437.774 where: short stacking energy: -169.116 Base-Backbone interact. energy: -0.070 local terms energy: -170.187610 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -50.038 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: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -583.947205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.947205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.187949 (E_RNA) where: Base-Base interactions energy: -415.275 where: short stacking energy: -157.325 Base-Backbone interact. energy: -0.111 local terms energy: -170.098941 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -598.179574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.179574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.541311 (E_RNA) where: Base-Base interactions energy: -432.806 where: short stacking energy: -164.219 Base-Backbone interact. energy: -0.004 local terms energy: -165.731217 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -520.714210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.714210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.663913 (E_RNA) where: Base-Base interactions energy: -379.778 where: short stacking energy: -145.484 Base-Backbone interact. energy: -0.863 local terms energy: -142.023197 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -547.682004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.682004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.209743 (E_RNA) where: Base-Base interactions energy: -402.749 where: short stacking energy: -156.500 Base-Backbone interact. energy: -0.429 local terms energy: -145.770709 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -519.604035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.604035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.042671 (E_RNA) where: Base-Base interactions energy: -388.487 where: short stacking energy: -140.614 Base-Backbone interact. energy: -0.452 local terms energy: -131.893166 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -500.840862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.840862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.948493 (E_RNA) where: Base-Base interactions energy: -372.192 where: short stacking energy: -131.034 Base-Backbone interact. energy: 0.632 local terms energy: -130.388872 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -36.967 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: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -467.865619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.865619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.985122 (E_RNA) where: Base-Base interactions energy: -353.981 where: short stacking energy: -135.331 Base-Backbone interact. energy: -1.087 local terms energy: -120.916713 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 8.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -438.877920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.877920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.012698 (E_RNA) where: Base-Base interactions energy: -320.539 where: short stacking energy: -116.500 Base-Backbone interact. energy: 1.285 local terms energy: -121.757975 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -33.103 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -425.668018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.668018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.697285 (E_RNA) where: Base-Base interactions energy: -330.489 where: short stacking energy: -116.543 Base-Backbone interact. energy: 0.914 local terms energy: -105.122392 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -11.698 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -31.167 Dist. restrs. and SS energy: 9.029 (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: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -599.335359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.335359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.627278 (E_RNA) where: Base-Base interactions energy: -433.187 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.003 local terms energy: -166.437716 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -596.948631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.948631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.983093 (E_RNA) where: Base-Base interactions energy: -430.401 where: short stacking energy: -160.877 Base-Backbone interact. energy: -0.006 local terms energy: -166.575604 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -571.898792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.898792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.023947 (E_RNA) where: Base-Base interactions energy: -417.374 where: short stacking energy: -158.064 Base-Backbone interact. energy: -0.347 local terms energy: -154.302430 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -547.466609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.466609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.712062 (E_RNA) where: Base-Base interactions energy: -408.287 where: short stacking energy: -156.614 Base-Backbone interact. energy: -0.547 local terms energy: -138.878682 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -520.085064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.085064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.138852 (E_RNA) where: Base-Base interactions energy: -383.668 where: short stacking energy: -148.055 Base-Backbone interact. energy: 1.410 local terms energy: -138.881281 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -513.128957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.128957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.095291 (E_RNA) where: Base-Base interactions energy: -380.105 where: short stacking energy: -145.501 Base-Backbone interact. energy: 0.745 local terms energy: -134.734814 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -507.763186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.763186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.991690 (E_RNA) where: Base-Base interactions energy: -373.775 where: short stacking energy: -136.124 Base-Backbone interact. energy: -0.339 local terms energy: -134.877718 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -440.238223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.238223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.436289 (E_RNA) where: Base-Base interactions energy: -325.802 where: short stacking energy: -116.707 Base-Backbone interact. energy: 3.318 local terms energy: -119.952581 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -449.969262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.969262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.159908 (E_RNA) where: Base-Base interactions energy: -329.202 where: short stacking energy: -124.107 Base-Backbone interact. energy: -0.267 local terms energy: -126.690381 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 6.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -438.296550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.296550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.981202 (E_RNA) where: Base-Base interactions energy: -325.628 where: short stacking energy: -125.308 Base-Backbone interact. energy: 0.488 local terms energy: -119.840745 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -607.542842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.542842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.885527 (E_RNA) where: Base-Base interactions energy: -438.559 where: short stacking energy: -167.744 Base-Backbone interact. energy: -0.587 local terms energy: -168.738622 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -48.833 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: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -602.459376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.459376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.678904 (E_RNA) where: Base-Base interactions energy: -436.475 where: short stacking energy: -170.629 Base-Backbone interact. energy: -0.001 local terms energy: -166.202616 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -52.780 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -548.841846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.841846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.405964 (E_RNA) where: Base-Base interactions energy: -404.418 where: short stacking energy: -150.473 Base-Backbone interact. energy: 1.552 local terms energy: -146.539803 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -43.917 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: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -575.873880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.873880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.212847 (E_RNA) where: Base-Base interactions energy: -426.276 where: short stacking energy: -161.857 Base-Backbone interact. energy: -0.013 local terms energy: -149.923424 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -517.267557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.267557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.924799 (E_RNA) where: Base-Base interactions energy: -375.919 where: short stacking energy: -145.377 Base-Backbone interact. energy: 1.039 local terms energy: -144.044742 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -504.228684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.228684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.139718 (E_RNA) where: Base-Base interactions energy: -371.164 where: short stacking energy: -135.556 Base-Backbone interact. energy: 0.726 local terms energy: -135.701225 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -36.685 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: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -514.714723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.714723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.667997 (E_RNA) where: Base-Base interactions energy: -376.961 where: short stacking energy: -149.338 Base-Backbone interact. energy: 0.537 local terms energy: -140.914561 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -440.295645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.295645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.432052 (E_RNA) where: Base-Base interactions energy: -332.708 where: short stacking energy: -108.989 Base-Backbone interact. energy: 1.178 local terms energy: -110.902021 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -33.712 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -437.953488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.953488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.950925 (E_RNA) where: Base-Base interactions energy: -339.166 where: short stacking energy: -127.234 Base-Backbone interact. energy: -0.037 local terms energy: -105.748134 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -31.824 Dist. restrs. and SS energy: 6.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -445.615533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.615533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.014677 (E_RNA) where: Base-Base interactions energy: -327.917 where: short stacking energy: -124.989 Base-Backbone interact. energy: -1.352 local terms energy: -124.745508 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -36.515 Dist. restrs. and SS energy: 8.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -605.233458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.233458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.289265 (E_RNA) where: Base-Base interactions energy: -443.612 where: short stacking energy: -171.078 Base-Backbone interact. energy: -0.001 local terms energy: -161.676666 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -49.077 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: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -596.553011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.553011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.656040 (E_RNA) where: Base-Base interactions energy: -438.146 where: short stacking energy: -172.688 Base-Backbone interact. energy: -0.001 local terms energy: -158.508336 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -50.987 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: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -556.936921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.936921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.352977 (E_RNA) where: Base-Base interactions energy: -408.252 where: short stacking energy: -149.774 Base-Backbone interact. energy: 0.222 local terms energy: -149.323234 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -580.663796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.663796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.937117 (E_RNA) where: Base-Base interactions energy: -426.255 where: short stacking energy: -162.037 Base-Backbone interact. energy: -0.025 local terms energy: -154.657804 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -518.501080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.501080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.570895 (E_RNA) where: Base-Base interactions energy: -380.928 where: short stacking energy: -139.821 Base-Backbone interact. energy: -0.579 local terms energy: -138.064785 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -503.280831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.280831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.653578 (E_RNA) where: Base-Base interactions energy: -373.020 where: short stacking energy: -133.033 Base-Backbone interact. energy: -0.108 local terms energy: -132.526400 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -34.986 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -504.392449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.392449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.082035 (E_RNA) where: Base-Base interactions energy: -374.509 where: short stacking energy: -143.066 Base-Backbone interact. energy: -0.616 local terms energy: -132.123844 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -481.573661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.573661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.130561 (E_RNA) where: Base-Base interactions energy: -355.792 where: short stacking energy: -127.514 Base-Backbone interact. energy: 0.192 local terms energy: -128.531316 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -36.586 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: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -444.136968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.136968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.676034 (E_RNA) where: Base-Base interactions energy: -329.123 where: short stacking energy: -126.716 Base-Backbone interact. energy: 0.297 local terms energy: -120.849533 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: 5.539 (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: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -461.240122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.240122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.158697 (E_RNA) where: Base-Base interactions energy: -343.357 where: short stacking energy: -136.121 Base-Backbone interact. energy: -0.153 local terms energy: -121.648786 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -601.110267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.110267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.580295 (E_RNA) where: Base-Base interactions energy: -436.327 where: short stacking energy: -171.811 Base-Backbone interact. energy: -0.003 local terms energy: -165.250717 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -599.211819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.211819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.590926 (E_RNA) where: Base-Base interactions energy: -440.366 where: short stacking energy: -169.998 Base-Backbone interact. energy: -0.001 local terms energy: -159.223164 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -591.142531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.142531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.250873 (E_RNA) where: Base-Base interactions energy: -437.977 where: short stacking energy: -172.698 Base-Backbone interact. energy: -0.001 local terms energy: -153.273046 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -49.149 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: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -545.754187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.754187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.999234 (E_RNA) where: Base-Base interactions energy: -404.762 where: short stacking energy: -152.848 Base-Backbone interact. energy: -0.311 local terms energy: -140.926024 where: bonds (distance) C4'-P energy: -11.514 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -41.990 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -514.846856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.846856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.952517 (E_RNA) where: Base-Base interactions energy: -378.427 where: short stacking energy: -141.266 Base-Backbone interact. energy: -0.474 local terms energy: -137.051182 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -520.682851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.682851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.171630 (E_RNA) where: Base-Base interactions energy: -385.050 where: short stacking energy: -138.993 Base-Backbone interact. energy: 0.501 local terms energy: -136.622565 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -478.436435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.436435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.795447 (E_RNA) where: Base-Base interactions energy: -356.883 where: short stacking energy: -132.299 Base-Backbone interact. energy: 1.098 local terms energy: -125.010358 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -505.662253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.662253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.099263 (E_RNA) where: Base-Base interactions energy: -373.439 where: short stacking energy: -136.598 Base-Backbone interact. energy: -0.466 local terms energy: -133.193419 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -36.076 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -422.593747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.593747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.359572 (E_RNA) where: Base-Base interactions energy: -305.492 where: short stacking energy: -113.690 Base-Backbone interact. energy: -0.307 local terms energy: -124.560257 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: 7.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -452.083642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.083642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.486845 (E_RNA) where: Base-Base interactions energy: -323.115 where: short stacking energy: -116.589 Base-Backbone interact. energy: -1.236 local terms energy: -136.136242 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 8.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -603.935293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.935293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.003511 (E_RNA) where: Base-Base interactions energy: -443.867 where: short stacking energy: -169.044 Base-Backbone interact. energy: -0.008 local terms energy: -160.128590 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -50.806 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: 55 Temperature: 0.950000 Total energy: -598.193916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.193916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.633117 (E_RNA) where: Base-Base interactions energy: -444.098 where: short stacking energy: -173.093 Base-Backbone interact. energy: -0.009 local terms energy: -154.525625 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -587.973114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.973114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.420164 (E_RNA) where: Base-Base interactions energy: -430.851 where: short stacking energy: -170.636 Base-Backbone interact. energy: -0.001 local terms energy: -157.745557 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -534.831692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.831692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.329601 (E_RNA) where: Base-Base interactions energy: -390.555 where: short stacking energy: -147.550 Base-Backbone interact. energy: 1.151 local terms energy: -146.925406 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -534.088739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.088739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.463476 (E_RNA) where: Base-Base interactions energy: -397.474 where: short stacking energy: -145.427 Base-Backbone interact. energy: -1.184 local terms energy: -135.816330 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -486.014874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.014874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.953812 (E_RNA) where: Base-Base interactions energy: -357.404 where: short stacking energy: -127.534 Base-Backbone interact. energy: 0.911 local terms energy: -131.460546 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -498.301929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.301929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.774108 (E_RNA) where: Base-Base interactions energy: -361.106 where: short stacking energy: -133.582 Base-Backbone interact. energy: -0.828 local terms energy: -136.840467 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -38.767 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: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -482.075880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.075880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.652815 (E_RNA) where: Base-Base interactions energy: -359.446 where: short stacking energy: -126.913 Base-Backbone interact. energy: -0.892 local terms energy: -122.314543 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -413.955581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.955581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.597160 (E_RNA) where: Base-Base interactions energy: -300.801 where: short stacking energy: -114.644 Base-Backbone interact. energy: -2.048 local terms energy: -123.747661 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -29.702 Dist. restrs. and SS energy: 12.642 (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: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -475.978590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.978590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.659064 (E_RNA) where: Base-Base interactions energy: -345.150 where: short stacking energy: -128.917 Base-Backbone interact. energy: -0.060 local terms energy: -133.449365 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -602.998636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.998636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.051241 (E_RNA) where: Base-Base interactions energy: -437.807 where: short stacking energy: -169.569 Base-Backbone interact. energy: -0.001 local terms energy: -165.242821 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -598.081153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.081153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.208656 (E_RNA) where: Base-Base interactions energy: -437.474 where: short stacking energy: -169.786 Base-Backbone interact. energy: -0.001 local terms energy: -160.734243 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -52.015 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: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -593.909632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.909632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.092294 (E_RNA) where: Base-Base interactions energy: -440.487 where: short stacking energy: -170.264 Base-Backbone interact. energy: -0.002 local terms energy: -153.602540 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -538.874965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.874965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.650711 (E_RNA) where: Base-Base interactions energy: -394.578 where: short stacking energy: -146.293 Base-Backbone interact. energy: -0.312 local terms energy: -144.760032 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -40.869 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: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -530.624231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.624231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.903659 (E_RNA) where: Base-Base interactions energy: -392.793 where: short stacking energy: -140.573 Base-Backbone interact. energy: 2.078 local terms energy: -140.188651 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -506.476054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.476054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.119946 (E_RNA) where: Base-Base interactions energy: -371.522 where: short stacking energy: -141.969 Base-Backbone interact. energy: 3.614 local terms energy: -141.211679 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -38.052 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: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -504.789141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.789141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.775848 (E_RNA) where: Base-Base interactions energy: -380.045 where: short stacking energy: -144.578 Base-Backbone interact. energy: -0.203 local terms energy: -127.527458 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -39.521 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: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -491.987567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.987567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.519568 (E_RNA) where: Base-Base interactions energy: -370.998 where: short stacking energy: -142.172 Base-Backbone interact. energy: 2.010 local terms energy: -124.531820 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -463.299106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.299106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.378791 (E_RNA) where: Base-Base interactions energy: -341.945 where: short stacking energy: -130.078 Base-Backbone interact. energy: -1.239 local terms energy: -122.194864 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -39.207 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -392.437021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.437021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.933896 (E_RNA) where: Base-Base interactions energy: -290.368 where: short stacking energy: -100.100 Base-Backbone interact. energy: 0.643 local terms energy: -111.209651 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -27.731 Dist. restrs. and SS energy: 8.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -606.744028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.744028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.035340 (E_RNA) where: Base-Base interactions energy: -440.478 where: short stacking energy: -169.692 Base-Backbone interact. energy: -0.280 local terms energy: -166.277103 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -51.667 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: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -597.508852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.508852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.691858 (E_RNA) where: Base-Base interactions energy: -433.642 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.001 local terms energy: -164.049303 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -591.764047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.764047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.905261 (E_RNA) where: Base-Base interactions energy: -435.598 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.001 local terms energy: -156.305766 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -537.644022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.644022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.808012 (E_RNA) where: Base-Base interactions energy: -404.478 where: short stacking energy: -148.959 Base-Backbone interact. energy: 1.749 local terms energy: -135.078188 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -535.200293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.200293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.918719 (E_RNA) where: Base-Base interactions energy: -391.005 where: short stacking energy: -148.691 Base-Backbone interact. energy: -1.245 local terms energy: -144.668852 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -42.569 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -489.247828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.247828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.662566 (E_RNA) where: Base-Base interactions energy: -353.646 where: short stacking energy: -125.898 Base-Backbone interact. energy: -0.189 local terms energy: -139.827207 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -499.503277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.503277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.397528 (E_RNA) where: Base-Base interactions energy: -357.937 where: short stacking energy: -128.834 Base-Backbone interact. energy: -0.071 local terms energy: -142.389726 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -499.854303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.854303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.771678 (E_RNA) where: Base-Base interactions energy: -361.274 where: short stacking energy: -140.274 Base-Backbone interact. energy: 0.840 local terms energy: -143.337386 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -474.696870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.696870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.779043 (E_RNA) where: Base-Base interactions energy: -362.319 where: short stacking energy: -135.015 Base-Backbone interact. energy: -1.602 local terms energy: -114.858519 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -419.728960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.728960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.862506 (E_RNA) where: Base-Base interactions energy: -305.641 where: short stacking energy: -107.030 Base-Backbone interact. energy: -0.652 local terms energy: -118.569075 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -606.001213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.001213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.431238 (E_RNA) where: Base-Base interactions energy: -440.972 where: short stacking energy: -167.034 Base-Backbone interact. energy: -0.002 local terms energy: -165.456984 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -590.752875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.752875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.861121 (E_RNA) where: Base-Base interactions energy: -430.614 where: short stacking energy: -162.858 Base-Backbone interact. energy: -0.000 local terms energy: -160.247132 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -593.894410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.894410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.995463 (E_RNA) where: Base-Base interactions energy: -429.390 where: short stacking energy: -163.421 Base-Backbone interact. energy: -0.001 local terms energy: -164.605178 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -51.041 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: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -547.852322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.852322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.135688 (E_RNA) where: Base-Base interactions energy: -394.528 where: short stacking energy: -142.261 Base-Backbone interact. energy: 1.216 local terms energy: -154.823523 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -525.309633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.309633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.064406 (E_RNA) where: Base-Base interactions energy: -382.024 where: short stacking energy: -141.015 Base-Backbone interact. energy: 0.831 local terms energy: -145.871827 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -504.971099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.971099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.503525 (E_RNA) where: Base-Base interactions energy: -371.976 where: short stacking energy: -141.506 Base-Backbone interact. energy: 3.853 local terms energy: -138.380886 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -497.432405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.432405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.425444 (E_RNA) where: Base-Base interactions energy: -359.470 where: short stacking energy: -137.458 Base-Backbone interact. energy: -0.648 local terms energy: -141.307514 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -482.549137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.549137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.544696 (E_RNA) where: Base-Base interactions energy: -347.012 where: short stacking energy: -134.180 Base-Backbone interact. energy: 0.056 local terms energy: -138.588190 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -472.817681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.817681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.758074 (E_RNA) where: Base-Base interactions energy: -347.143 where: short stacking energy: -129.516 Base-Backbone interact. energy: 5.074 local terms energy: -136.688237 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 5.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -418.538413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.538413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.374697 (E_RNA) where: Base-Base interactions energy: -305.610 where: short stacking energy: -118.296 Base-Backbone interact. energy: -0.532 local terms energy: -117.232590 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -29.517 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: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -600.864677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.864677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.989394 (E_RNA) where: Base-Base interactions energy: -431.833 where: short stacking energy: -166.561 Base-Backbone interact. energy: -0.243 local terms energy: -168.914235 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -597.314552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.314552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.493582 (E_RNA) where: Base-Base interactions energy: -441.515 where: short stacking energy: -172.427 Base-Backbone interact. energy: -0.001 local terms energy: -155.977488 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -49.539 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: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -592.741080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.741080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.197805 (E_RNA) where: Base-Base interactions energy: -429.569 where: short stacking energy: -168.611 Base-Backbone interact. energy: -0.290 local terms energy: -163.338100 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -50.453 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: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -540.394575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.394575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.757065 (E_RNA) where: Base-Base interactions energy: -403.376 where: short stacking energy: -148.865 Base-Backbone interact. energy: 3.319 local terms energy: -140.699901 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -40.494 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: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -520.381919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.381919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.751683 (E_RNA) where: Base-Base interactions energy: -386.331 where: short stacking energy: -152.104 Base-Backbone interact. energy: 0.162 local terms energy: -136.581928 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -503.688516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.688516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.282574 (E_RNA) where: Base-Base interactions energy: -377.117 where: short stacking energy: -134.758 Base-Backbone interact. energy: 1.771 local terms energy: -128.937192 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -33.273 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: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -487.669730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.669730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.570736 (E_RNA) where: Base-Base interactions energy: -358.500 where: short stacking energy: -130.128 Base-Backbone interact. energy: -0.135 local terms energy: -129.935089 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -490.608846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.608846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.172659 (E_RNA) where: Base-Base interactions energy: -368.124 where: short stacking energy: -139.801 Base-Backbone interact. energy: -1.253 local terms energy: -125.795090 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -482.046314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.046314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.921076 (E_RNA) where: Base-Base interactions energy: -361.185 where: short stacking energy: -136.499 Base-Backbone interact. energy: -0.072 local terms energy: -122.664022 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 1.875 (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: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -488.880072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.880072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.469338 (E_RNA) where: Base-Base interactions energy: -372.614 where: short stacking energy: -135.360 Base-Backbone interact. energy: -0.568 local terms energy: -116.286851 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -602.643211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.643211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.831647 (E_RNA) where: Base-Base interactions energy: -442.825 where: short stacking energy: -169.664 Base-Backbone interact. energy: -0.001 local terms energy: -160.005920 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -49.083 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: 60 Temperature: 0.950000 Total energy: -604.616659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.616659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.737779 (E_RNA) where: Base-Base interactions energy: -443.090 where: short stacking energy: -173.164 Base-Backbone interact. energy: -0.287 local terms energy: -161.360780 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -48.419 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: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -587.719566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.719566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.923982 (E_RNA) where: Base-Base interactions energy: -420.150 where: short stacking energy: -162.651 Base-Backbone interact. energy: -0.000 local terms energy: -167.773285 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -547.410577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.410577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.849525 (E_RNA) where: Base-Base interactions energy: -410.300 where: short stacking energy: -151.532 Base-Backbone interact. energy: 2.150 local terms energy: -140.236947 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -527.275841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.275841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.081821 (E_RNA) where: Base-Base interactions energy: -377.147 where: short stacking energy: -143.195 Base-Backbone interact. energy: 1.083 local terms energy: -153.018016 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 1.806 (S_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: 60 Temperature: 1.150000 Total energy: -517.407732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.407732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.980115 (E_RNA) where: Base-Base interactions energy: -380.182 where: short stacking energy: -135.648 Base-Backbone interact. energy: 1.307 local terms energy: -139.104989 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -498.861379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.861379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.004843 (E_RNA) where: Base-Base interactions energy: -380.617 where: short stacking energy: -140.989 Base-Backbone interact. energy: 3.272 local terms energy: -124.660005 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -41.901 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -479.837991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.837991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.035944 (E_RNA) where: Base-Base interactions energy: -353.251 where: short stacking energy: -129.397 Base-Backbone interact. energy: -0.746 local terms energy: -132.038463 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -503.967795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.967795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.711501 (E_RNA) where: Base-Base interactions energy: -367.165 where: short stacking energy: -131.973 Base-Backbone interact. energy: -0.576 local terms energy: -136.970225 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -457.464698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.464698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.871504 (E_RNA) where: Base-Base interactions energy: -334.535 where: short stacking energy: -121.111 Base-Backbone interact. energy: -0.276 local terms energy: -125.060078 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -604.416961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.416961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.816551 (E_RNA) where: Base-Base interactions energy: -432.613 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.124 local terms energy: -172.079271 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -597.649887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.649887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.923143 (E_RNA) where: Base-Base interactions energy: -438.405 where: short stacking energy: -174.284 Base-Backbone interact. energy: -0.001 local terms energy: -159.518004 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -595.864387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.864387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.314729 (E_RNA) where: Base-Base interactions energy: -429.619 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.002 local terms energy: -166.693780 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -528.229228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.229228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.795838 (E_RNA) where: Base-Base interactions energy: -390.586 where: short stacking energy: -147.985 Base-Backbone interact. energy: -0.419 local terms energy: -138.790716 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -533.579046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.579046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.985144 (E_RNA) where: Base-Base interactions energy: -394.032 where: short stacking energy: -146.606 Base-Backbone interact. energy: 4.209 local terms energy: -144.162342 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -39.719 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: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -504.941063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.941063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.662547 (E_RNA) where: Base-Base interactions energy: -369.331 where: short stacking energy: -135.559 Base-Backbone interact. energy: -0.864 local terms energy: -136.467508 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -535.149807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.149807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.461517 (E_RNA) where: Base-Base interactions energy: -404.326 where: short stacking energy: -156.472 Base-Backbone interact. energy: -1.029 local terms energy: -130.106035 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -523.505863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.505863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.149104 (E_RNA) where: Base-Base interactions energy: -393.287 where: short stacking energy: -143.974 Base-Backbone interact. energy: -0.353 local terms energy: -130.508840 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -40.829 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: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -483.108260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.108260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.027823 (E_RNA) where: Base-Base interactions energy: -367.816 where: short stacking energy: -137.087 Base-Backbone interact. energy: 3.042 local terms energy: -119.253333 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -9.536 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -465.826404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.826404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.402216 (E_RNA) where: Base-Base interactions energy: -351.860 where: short stacking energy: -134.916 Base-Backbone interact. energy: -0.056 local terms energy: -115.485914 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -33.769 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -609.261726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.261726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.385516 (E_RNA) where: Base-Base interactions energy: -446.528 where: short stacking energy: -176.722 Base-Backbone interact. energy: -0.211 local terms energy: -162.646672 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -50.882 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: 62 Temperature: 0.950000 Total energy: -599.182034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.182034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.324842 (E_RNA) where: Base-Base interactions energy: -423.666 where: short stacking energy: -162.736 Base-Backbone interact. energy: -0.002 local terms energy: -175.656732 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -52.820 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -593.936590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.936590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.199544 (E_RNA) where: Base-Base interactions energy: -434.594 where: short stacking energy: -169.078 Base-Backbone interact. energy: -0.001 local terms energy: -159.604526 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -51.268 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: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -534.831798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.831798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.014862 (E_RNA) where: Base-Base interactions energy: -387.165 where: short stacking energy: -144.538 Base-Backbone interact. energy: -1.302 local terms energy: -147.548304 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -528.539235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.539235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.014873 (E_RNA) where: Base-Base interactions energy: -387.064 where: short stacking energy: -141.647 Base-Backbone interact. energy: 0.638 local terms energy: -142.588351 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -511.868776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.868776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.963014 (E_RNA) where: Base-Base interactions energy: -381.257 where: short stacking energy: -147.918 Base-Backbone interact. energy: -1.025 local terms energy: -132.680782 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -42.245 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -537.744960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.744960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.294784 (E_RNA) where: Base-Base interactions energy: -389.994 where: short stacking energy: -147.246 Base-Backbone interact. energy: -1.284 local terms energy: -147.017145 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -45.110 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -501.176662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.176662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.828474 (E_RNA) where: Base-Base interactions energy: -379.049 where: short stacking energy: -135.904 Base-Backbone interact. energy: 1.300 local terms energy: -124.079256 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -38.335 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: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -485.529048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.529048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.776306 (E_RNA) where: Base-Base interactions energy: -349.383 where: short stacking energy: -131.301 Base-Backbone interact. energy: 1.476 local terms energy: -139.868858 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -469.202018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.202018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.083353 (E_RNA) where: Base-Base interactions energy: -355.563 where: short stacking energy: -134.203 Base-Backbone interact. energy: 0.362 local terms energy: -115.883090 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -613.982865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.982865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.087013 (E_RNA) where: Base-Base interactions energy: -441.240 where: short stacking energy: -176.588 Base-Backbone interact. energy: -0.002 local terms energy: -172.845613 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -599.961072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.961072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.180903 (E_RNA) where: Base-Base interactions energy: -436.728 where: short stacking energy: -167.115 Base-Backbone interact. energy: -0.042 local terms energy: -163.410756 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -602.697228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.697228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.830029 (E_RNA) where: Base-Base interactions energy: -439.256 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.001 local terms energy: -163.573018 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -49.992 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: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -538.203048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.203048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.597774 (E_RNA) where: Base-Base interactions energy: -397.195 where: short stacking energy: -142.805 Base-Backbone interact. energy: 1.571 local terms energy: -143.780645 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -522.746298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.746298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.462771 (E_RNA) where: Base-Base interactions energy: -393.711 where: short stacking energy: -146.496 Base-Backbone interact. energy: 1.375 local terms energy: -131.126892 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -40.610 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: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -521.515901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.515901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.998628 (E_RNA) where: Base-Base interactions energy: -381.658 where: short stacking energy: -144.022 Base-Backbone interact. energy: -0.725 local terms energy: -145.615776 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 6.483 (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: 63 Temperature: 1.200000 Total energy: -539.427443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.427443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.333540 (E_RNA) where: Base-Base interactions energy: -404.654 where: short stacking energy: -155.002 Base-Backbone interact. energy: -0.175 local terms energy: -135.504761 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -43.490 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: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -509.868768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.868768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.845953 (E_RNA) where: Base-Base interactions energy: -385.064 where: short stacking energy: -138.069 Base-Backbone interact. energy: -0.761 local terms energy: -125.020994 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -40.080 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -466.489635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.489635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.362443 (E_RNA) where: Base-Base interactions energy: -343.250 where: short stacking energy: -123.754 Base-Backbone interact. energy: -0.417 local terms energy: -124.695421 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -463.335291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.335291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.311904 (E_RNA) where: Base-Base interactions energy: -347.364 where: short stacking energy: -128.582 Base-Backbone interact. energy: -0.363 local terms energy: -118.584366 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -595.661772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.661772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.790648 (E_RNA) where: Base-Base interactions energy: -443.382 where: short stacking energy: -168.770 Base-Backbone interact. energy: -0.001 local terms energy: -152.407650 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -48.069 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: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -599.891849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.891849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.064895 (E_RNA) where: Base-Base interactions energy: -434.805 where: short stacking energy: -168.542 Base-Backbone interact. energy: -0.003 local terms energy: -165.257530 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -549.258263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.258263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.404797 (E_RNA) where: Base-Base interactions energy: -412.880 where: short stacking energy: -152.879 Base-Backbone interact. energy: 2.912 local terms energy: -139.437597 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -581.230777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.230777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.855785 (E_RNA) where: Base-Base interactions energy: -423.177 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.001 local terms energy: -158.678123 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -50.181 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: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -529.755475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.755475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.689500 (E_RNA) where: Base-Base interactions energy: -391.846 where: short stacking energy: -139.485 Base-Backbone interact. energy: -0.087 local terms energy: -138.757258 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -518.638544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.638544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.950640 (E_RNA) where: Base-Base interactions energy: -385.707 where: short stacking energy: -148.957 Base-Backbone interact. energy: -0.613 local terms energy: -135.630802 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -535.900624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.900624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.205145 (E_RNA) where: Base-Base interactions energy: -406.861 where: short stacking energy: -154.180 Base-Backbone interact. energy: -0.106 local terms energy: -130.237893 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -487.847351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.847351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.864334 (E_RNA) where: Base-Base interactions energy: -357.850 where: short stacking energy: -128.695 Base-Backbone interact. energy: -0.490 local terms energy: -130.524700 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 1.017 (S_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: 64 Temperature: 1.300000 Total energy: -484.872252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.872252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.050670 (E_RNA) where: Base-Base interactions energy: -356.055 where: short stacking energy: -135.733 Base-Backbone interact. energy: 1.018 local terms energy: -132.013428 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 2.178 (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: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -470.440732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.440732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.321229 (E_RNA) where: Base-Base interactions energy: -352.451 where: short stacking energy: -130.782 Base-Backbone interact. energy: 3.111 local terms energy: -121.981258 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -36.581 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: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -598.680252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.680252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.084361 (E_RNA) where: Base-Base interactions energy: -434.015 where: short stacking energy: -164.039 Base-Backbone interact. energy: -0.001 local terms energy: -165.068411 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -605.013618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.013618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.764442 (E_RNA) where: Base-Base interactions energy: -434.725 where: short stacking energy: -171.015 Base-Backbone interact. energy: -0.001 local terms energy: -171.038533 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -554.997171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.997171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.604533 (E_RNA) where: Base-Base interactions energy: -401.895 where: short stacking energy: -155.110 Base-Backbone interact. energy: -0.129 local terms energy: -153.580540 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -39.506 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: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -586.926944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.926944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.265670 (E_RNA) where: Base-Base interactions energy: -424.670 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.004 local terms energy: -162.591717 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -533.954220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.954220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.158291 (E_RNA) where: Base-Base interactions energy: -394.702 where: short stacking energy: -144.921 Base-Backbone interact. energy: -0.450 local terms energy: -139.006298 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -547.899647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.899647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.346579 (E_RNA) where: Base-Base interactions energy: -396.793 where: short stacking energy: -147.730 Base-Backbone interact. energy: -0.219 local terms energy: -151.334444 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -43.163 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: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -496.061614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.061614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.279198 (E_RNA) where: Base-Base interactions energy: -366.236 where: short stacking energy: -142.506 Base-Backbone interact. energy: -0.374 local terms energy: -132.778735 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -494.462025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.462025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.161778 (E_RNA) where: Base-Base interactions energy: -367.297 where: short stacking energy: -128.120 Base-Backbone interact. energy: 0.981 local terms energy: -128.845980 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -484.758249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.758249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.999058 (E_RNA) where: Base-Base interactions energy: -367.194 where: short stacking energy: -134.661 Base-Backbone interact. energy: 4.188 local terms energy: -122.993099 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -479.031952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.031952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.392790 (E_RNA) where: Base-Base interactions energy: -350.995 where: short stacking energy: -140.555 Base-Backbone interact. energy: -0.097 local terms energy: -130.300724 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -600.452576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.452576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.798944 (E_RNA) where: Base-Base interactions energy: -437.360 where: short stacking energy: -164.905 Base-Backbone interact. energy: -0.000 local terms energy: -163.438581 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -47.263 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: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -599.585943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.585943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.857256 (E_RNA) where: Base-Base interactions energy: -434.294 where: short stacking energy: -169.262 Base-Backbone interact. energy: 0.328 local terms energy: -165.891080 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -589.009213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.009213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.553856 (E_RNA) where: Base-Base interactions energy: -426.778 where: short stacking energy: -168.210 Base-Backbone interact. energy: -0.005 local terms energy: -162.771206 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -539.342592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.342592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.604865 (E_RNA) where: Base-Base interactions energy: -402.645 where: short stacking energy: -152.585 Base-Backbone interact. energy: 0.486 local terms energy: -137.445194 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -38.096 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: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -548.608783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.608783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.884287 (E_RNA) where: Base-Base interactions energy: -405.530 where: short stacking energy: -152.338 Base-Backbone interact. energy: -0.491 local terms energy: -142.863644 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -46.164 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: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -532.021154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.021154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.568349 (E_RNA) where: Base-Base interactions energy: -394.539 where: short stacking energy: -141.120 Base-Backbone interact. energy: 0.023 local terms energy: -138.051668 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -42.394 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: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -518.665739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.665739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.458260 (E_RNA) where: Base-Base interactions energy: -379.792 where: short stacking energy: -142.871 Base-Backbone interact. energy: -0.332 local terms energy: -139.334127 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -42.264 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -485.612925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.612925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.784304 (E_RNA) where: Base-Base interactions energy: -352.546 where: short stacking energy: -134.984 Base-Backbone interact. energy: -0.364 local terms energy: -134.873922 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -472.650097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.650097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.420817 (E_RNA) where: Base-Base interactions energy: -347.945 where: short stacking energy: -126.306 Base-Backbone interact. energy: 0.749 local terms energy: -128.224545 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -470.775863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.775863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.039309 (E_RNA) where: Base-Base interactions energy: -339.284 where: short stacking energy: -123.245 Base-Backbone interact. energy: 0.733 local terms energy: -133.865006 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -602.686860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.686860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.007971 (E_RNA) where: Base-Base interactions energy: -441.322 where: short stacking energy: -172.593 Base-Backbone interact. energy: -0.001 local terms energy: -161.684841 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -49.960 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: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -597.513224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.513224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.666458 (E_RNA) where: Base-Base interactions energy: -434.485 where: short stacking energy: -164.848 Base-Backbone interact. energy: 0.231 local terms energy: -164.706515 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -591.204142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.204142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.285728 (E_RNA) where: Base-Base interactions energy: -430.789 where: short stacking energy: -165.577 Base-Backbone interact. energy: -0.006 local terms energy: -160.491170 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -50.362 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: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -548.473407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.473407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.801312 (E_RNA) where: Base-Base interactions energy: -412.168 where: short stacking energy: -149.389 Base-Backbone interact. energy: -0.057 local terms energy: -136.576624 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -44.656 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -521.794283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.794283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.922298 (E_RNA) where: Base-Base interactions energy: -389.102 where: short stacking energy: -137.626 Base-Backbone interact. energy: 1.212 local terms energy: -134.032245 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -529.448872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.448872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.805410 (E_RNA) where: Base-Base interactions energy: -393.021 where: short stacking energy: -145.107 Base-Backbone interact. energy: -0.502 local terms energy: -136.282923 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -512.718707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.718707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.409179 (E_RNA) where: Base-Base interactions energy: -388.658 where: short stacking energy: -145.854 Base-Backbone interact. energy: -0.564 local terms energy: -124.186873 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -43.462 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: 67 Temperature: 1.250000 Total energy: -513.601819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.601819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.286975 (E_RNA) where: Base-Base interactions energy: -374.995 where: short stacking energy: -146.456 Base-Backbone interact. energy: -0.496 local terms energy: -138.795774 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -38.831 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: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -478.750853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.750853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.186094 (E_RNA) where: Base-Base interactions energy: -357.919 where: short stacking energy: -134.223 Base-Backbone interact. energy: -0.479 local terms energy: -121.788591 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -468.058151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.058151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.934982 (E_RNA) where: Base-Base interactions energy: -356.817 where: short stacking energy: -129.092 Base-Backbone interact. energy: 5.117 local terms energy: -117.234597 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -602.034270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.034270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.329469 (E_RNA) where: Base-Base interactions energy: -432.471 where: short stacking energy: -168.707 Base-Backbone interact. energy: -0.020 local terms energy: -169.838448 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -595.491506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.491506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.887511 (E_RNA) where: Base-Base interactions energy: -434.338 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.123 local terms energy: -161.426233 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -588.744825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.744825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.871023 (E_RNA) where: Base-Base interactions energy: -425.881 where: short stacking energy: -161.348 Base-Backbone interact. energy: -0.161 local terms energy: -162.828352 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -50.983 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: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -559.429480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.429480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.935579 (E_RNA) where: Base-Base interactions energy: -417.434 where: short stacking energy: -156.854 Base-Backbone interact. energy: -0.109 local terms energy: -142.393223 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -540.673091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.673091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.705933 (E_RNA) where: Base-Base interactions energy: -387.848 where: short stacking energy: -147.893 Base-Backbone interact. energy: 2.722 local terms energy: -156.580240 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -41.289 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -512.904014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.904014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.744863 (E_RNA) where: Base-Base interactions energy: -381.545 where: short stacking energy: -147.238 Base-Backbone interact. energy: -0.175 local terms energy: -133.024791 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 1.841 (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: 68 Temperature: 1.200000 Total energy: -523.657699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.657699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.395243 (E_RNA) where: Base-Base interactions energy: -387.932 where: short stacking energy: -148.362 Base-Backbone interact. energy: -0.468 local terms energy: -135.995784 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -506.416083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.416083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.069124 (E_RNA) where: Base-Base interactions energy: -387.692 where: short stacking energy: -145.326 Base-Backbone interact. energy: -0.770 local terms energy: -119.606377 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -11.715 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -42.319 Dist. restrs. and SS energy: 1.653 (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: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -486.851139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.851139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.786270 (E_RNA) where: Base-Base interactions energy: -360.524 where: short stacking energy: -129.932 Base-Backbone interact. energy: -1.041 local terms energy: -126.221782 where: bonds (distance) C4'-P energy: -9.772 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -488.174266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.174266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.672330 (E_RNA) where: Base-Base interactions energy: -365.203 where: short stacking energy: -134.876 Base-Backbone interact. energy: -0.621 local terms energy: -123.847698 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -596.637403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.637403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.905797 (E_RNA) where: Base-Base interactions energy: -438.385 where: short stacking energy: -172.824 Base-Backbone interact. energy: -0.219 local terms energy: -158.302126 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -49.458 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: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -594.926219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.926219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.256180 (E_RNA) where: Base-Base interactions energy: -437.161 where: short stacking energy: -166.022 Base-Backbone interact. energy: -0.002 local terms energy: -160.640479 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.547 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -595.753758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.753758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.847522 (E_RNA) where: Base-Base interactions energy: -436.324 where: short stacking energy: -164.898 Base-Backbone interact. energy: 0.935 local terms energy: -160.458383 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -544.234844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.234844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.652295 (E_RNA) where: Base-Base interactions energy: -397.118 where: short stacking energy: -144.202 Base-Backbone interact. energy: 4.064 local terms energy: -151.599113 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -560.270153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.270153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.524136 (E_RNA) where: Base-Base interactions energy: -403.597 where: short stacking energy: -155.866 Base-Backbone interact. energy: -0.020 local terms energy: -156.907260 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -522.152810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.152810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.586235 (E_RNA) where: Base-Base interactions energy: -376.144 where: short stacking energy: -138.992 Base-Backbone interact. energy: -0.255 local terms energy: -147.187651 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: 1.433 (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: 69 Temperature: 1.200000 Total energy: -516.632031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.632031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.401260 (E_RNA) where: Base-Base interactions energy: -377.788 where: short stacking energy: -138.120 Base-Backbone interact. energy: 1.662 local terms energy: -141.275430 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -40.330 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: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -503.868717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.868717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.516693 (E_RNA) where: Base-Base interactions energy: -367.850 where: short stacking energy: -138.782 Base-Backbone interact. energy: -0.324 local terms energy: -137.342573 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -43.251 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -496.493719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.493719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.278882 (E_RNA) where: Base-Base interactions energy: -361.310 where: short stacking energy: -133.218 Base-Backbone interact. energy: 0.091 local terms energy: -137.059542 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -492.822044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.822044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.663266 (E_RNA) where: Base-Base interactions energy: -371.535 where: short stacking energy: -135.682 Base-Backbone interact. energy: 6.980 local terms energy: -129.107467 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -36.335 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: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -602.542734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.542734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.671376 (E_RNA) where: Base-Base interactions energy: -440.248 where: short stacking energy: -169.992 Base-Backbone interact. energy: -0.000 local terms energy: -162.423468 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -51.411 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: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -586.364304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.364304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.607204 (E_RNA) where: Base-Base interactions energy: -432.421 where: short stacking energy: -168.990 Base-Backbone interact. energy: -0.000 local terms energy: -154.186131 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -47.266 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: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -594.074736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.074736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.240147 (E_RNA) where: Base-Base interactions energy: -426.758 where: short stacking energy: -161.269 Base-Backbone interact. energy: -0.003 local terms energy: -167.478856 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -49.500 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: 70 Temperature: 1.050000 Total energy: -545.079033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.079033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.107204 (E_RNA) where: Base-Base interactions energy: -395.121 where: short stacking energy: -146.502 Base-Backbone interact. energy: 2.026 local terms energy: -153.012416 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -41.235 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: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -563.105526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.105526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.960642 (E_RNA) where: Base-Base interactions energy: -414.276 where: short stacking energy: -162.578 Base-Backbone interact. energy: -0.073 local terms energy: -149.611258 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -518.628142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.628142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.858427 (E_RNA) where: Base-Base interactions energy: -381.596 where: short stacking energy: -145.006 Base-Backbone interact. energy: 0.191 local terms energy: -138.453964 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -37.656 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -548.669763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.669763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.912791 (E_RNA) where: Base-Base interactions energy: -396.722 where: short stacking energy: -148.892 Base-Backbone interact. energy: 0.584 local terms energy: -152.774712 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -42.853 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: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -502.211789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.211789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.861984 (E_RNA) where: Base-Base interactions energy: -384.017 where: short stacking energy: -138.566 Base-Backbone interact. energy: 4.131 local terms energy: -122.976798 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -494.458311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.458311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.430201 (E_RNA) where: Base-Base interactions energy: -369.436 where: short stacking energy: -137.092 Base-Backbone interact. energy: -0.440 local terms energy: -126.553864 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -508.555355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.555355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.249611 (E_RNA) where: Base-Base interactions energy: -382.266 where: short stacking energy: -137.186 Base-Backbone interact. energy: 1.652 local terms energy: -128.636124 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -37.272 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: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -600.513293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.513293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.780235 (E_RNA) where: Base-Base interactions energy: -434.199 where: short stacking energy: -166.959 Base-Backbone interact. energy: -0.001 local terms energy: -166.580825 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -49.014 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: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -601.590225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.590225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.916087 (E_RNA) where: Base-Base interactions energy: -433.440 where: short stacking energy: -167.577 Base-Backbone interact. energy: -0.056 local terms energy: -168.419940 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -51.958 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: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -591.152560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.152560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.356559 (E_RNA) where: Base-Base interactions energy: -429.996 where: short stacking energy: -163.682 Base-Backbone interact. energy: -0.001 local terms energy: -161.359946 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -50.743 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: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -574.989951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.989951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.256260 (E_RNA) where: Base-Base interactions energy: -424.602 where: short stacking energy: -167.896 Base-Backbone interact. energy: -0.580 local terms energy: -150.074115 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -50.372 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: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -543.750902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.750902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.151434 (E_RNA) where: Base-Base interactions energy: -399.394 where: short stacking energy: -148.157 Base-Backbone interact. energy: 2.987 local terms energy: -147.744417 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -39.210 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: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -558.220692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.220692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.560098 (E_RNA) where: Base-Base interactions energy: -409.288 where: short stacking energy: -152.487 Base-Backbone interact. energy: 0.475 local terms energy: -149.746941 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -510.897424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.897424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.858603 (E_RNA) where: Base-Base interactions energy: -373.820 where: short stacking energy: -137.544 Base-Backbone interact. energy: -0.564 local terms energy: -137.474554 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -38.792 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: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -515.226861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.226861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.874438 (E_RNA) where: Base-Base interactions energy: -375.866 where: short stacking energy: -142.007 Base-Backbone interact. energy: 1.640 local terms energy: -141.648520 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -478.641287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.641287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.585789 (E_RNA) where: Base-Base interactions energy: -362.431 where: short stacking energy: -131.020 Base-Backbone interact. energy: 0.466 local terms energy: -118.620895 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -32.487 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -483.317655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.317655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.785462 (E_RNA) where: Base-Base interactions energy: -342.069 where: short stacking energy: -125.486 Base-Backbone interact. energy: 2.296 local terms energy: -145.012535 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -597.412648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.412648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.516537 (E_RNA) where: Base-Base interactions energy: -440.265 where: short stacking energy: -169.190 Base-Backbone interact. energy: -0.000 local terms energy: -157.484075 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -603.902286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.902286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.423862 (E_RNA) where: Base-Base interactions energy: -441.920 where: short stacking energy: -170.713 Base-Backbone interact. energy: -0.023 local terms energy: -162.480100 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -49.754 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: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -590.127631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.127631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.473551 (E_RNA) where: Base-Base interactions energy: -434.113 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.042 local terms energy: -156.319095 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -579.784569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.784569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.227089 (E_RNA) where: Base-Base interactions energy: -425.152 where: short stacking energy: -169.037 Base-Backbone interact. energy: -0.055 local terms energy: -155.019959 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -49.613 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: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -565.638518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.638518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.082223 (E_RNA) where: Base-Base interactions energy: -410.993 where: short stacking energy: -152.210 Base-Backbone interact. energy: -0.314 local terms energy: -154.928749 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -546.488105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.488105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.982365 (E_RNA) where: Base-Base interactions energy: -394.983 where: short stacking energy: -146.350 Base-Backbone interact. energy: -0.639 local terms energy: -151.359832 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -40.350 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: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -513.360452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.360452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.047032 (E_RNA) where: Base-Base interactions energy: -370.632 where: short stacking energy: -137.145 Base-Backbone interact. energy: 2.237 local terms energy: -145.651675 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -492.129149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.129149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.384265 (E_RNA) where: Base-Base interactions energy: -369.959 where: short stacking energy: -140.464 Base-Backbone interact. energy: 2.875 local terms energy: -127.301073 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -518.416754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.416754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.040191 (E_RNA) where: Base-Base interactions energy: -393.383 where: short stacking energy: -146.954 Base-Backbone interact. energy: 2.192 local terms energy: -127.849879 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -41.681 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: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -497.591683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.591683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.343917 (E_RNA) where: Base-Base interactions energy: -368.442 where: short stacking energy: -137.374 Base-Backbone interact. energy: -1.156 local terms energy: -128.746014 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -609.933574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.933574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.225679 (E_RNA) where: Base-Base interactions energy: -440.829 where: short stacking energy: -170.327 Base-Backbone interact. energy: -0.001 local terms energy: -169.395861 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -597.522135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.522135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.837210 (E_RNA) where: Base-Base interactions energy: -436.918 where: short stacking energy: -167.734 Base-Backbone interact. energy: -0.005 local terms energy: -160.914062 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -48.756 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: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -585.207093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.207093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.417454 (E_RNA) where: Base-Base interactions energy: -426.126 where: short stacking energy: -163.931 Base-Backbone interact. energy: -0.001 local terms energy: -159.290527 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -48.701 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: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -570.794361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.794361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.990178 (E_RNA) where: Base-Base interactions energy: -428.725 where: short stacking energy: -163.950 Base-Backbone interact. energy: -0.293 local terms energy: -142.774359 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -570.942905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.942905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.560380 (E_RNA) where: Base-Base interactions energy: -419.485 where: short stacking energy: -159.616 Base-Backbone interact. energy: -1.013 local terms energy: -151.063008 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -524.711837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.711837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.305374 (E_RNA) where: Base-Base interactions energy: -387.379 where: short stacking energy: -142.455 Base-Backbone interact. energy: 1.957 local terms energy: -139.883039 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -40.296 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: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -498.874310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.874310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.337874 (E_RNA) where: Base-Base interactions energy: -372.334 where: short stacking energy: -141.966 Base-Backbone interact. energy: -0.080 local terms energy: -129.923918 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 3.464 (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: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -517.356187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.356187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.934366 (E_RNA) where: Base-Base interactions energy: -388.952 where: short stacking energy: -145.013 Base-Backbone interact. energy: 0.509 local terms energy: -129.491923 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -39.801 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: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -469.164994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.164994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.227955 (E_RNA) where: Base-Base interactions energy: -368.655 where: short stacking energy: -140.659 Base-Backbone interact. energy: 0.215 local terms energy: -101.788375 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -460.984961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.984961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.419878 (E_RNA) where: Base-Base interactions energy: -340.808 where: short stacking energy: -127.189 Base-Backbone interact. energy: -0.221 local terms energy: -122.390680 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -34.448 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -603.504158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.504158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.617738 (E_RNA) where: Base-Base interactions energy: -444.147 where: short stacking energy: -173.769 Base-Backbone interact. energy: -0.002 local terms energy: -159.468694 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -598.101741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.101741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.140068 (E_RNA) where: Base-Base interactions energy: -435.486 where: short stacking energy: -164.573 Base-Backbone interact. energy: -0.019 local terms energy: -162.634171 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -575.519272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.519272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.891653 (E_RNA) where: Base-Base interactions energy: -426.634 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.003 local terms energy: -151.010290 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.755 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -575.755702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.755702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.698246 (E_RNA) where: Base-Base interactions energy: -412.147 where: short stacking energy: -161.413 Base-Backbone interact. energy: -0.280 local terms energy: -164.271670 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -555.686931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.686931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.184794 (E_RNA) where: Base-Base interactions energy: -411.455 where: short stacking energy: -154.878 Base-Backbone interact. energy: -1.198 local terms energy: -143.531895 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -46.477 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: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -524.962595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.962595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.239355 (E_RNA) where: Base-Base interactions energy: -379.330 where: short stacking energy: -138.393 Base-Backbone interact. energy: 2.361 local terms energy: -148.270477 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -41.966 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: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -525.893441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.893441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.373170 (E_RNA) where: Base-Base interactions energy: -386.935 where: short stacking energy: -142.887 Base-Backbone interact. energy: -0.409 local terms energy: -139.029416 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -41.849 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: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -516.048213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.048213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.371394 (E_RNA) where: Base-Base interactions energy: -383.218 where: short stacking energy: -140.349 Base-Backbone interact. energy: 0.134 local terms energy: -133.287128 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -467.568613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.568613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.105434 (E_RNA) where: Base-Base interactions energy: -358.788 where: short stacking energy: -126.143 Base-Backbone interact. energy: -0.068 local terms energy: -110.249648 where: bonds (distance) C4'-P energy: -7.868 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 1.537 (S_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: 74 Temperature: 1.350000 Total energy: -482.217734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.217734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.183080 (E_RNA) where: Base-Base interactions energy: -362.177 where: short stacking energy: -135.174 Base-Backbone interact. energy: 4.188 local terms energy: -125.194129 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -38.869 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: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -606.820074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.820074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.103830 (E_RNA) where: Base-Base interactions energy: -438.552 where: short stacking energy: -171.577 Base-Backbone interact. energy: -0.211 local terms energy: -168.340787 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -599.741447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.741447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.041352 (E_RNA) where: Base-Base interactions energy: -436.283 where: short stacking energy: -167.711 Base-Backbone interact. energy: -0.042 local terms energy: -163.716198 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -580.852183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.852183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.136374 (E_RNA) where: Base-Base interactions energy: -431.179 where: short stacking energy: -169.402 Base-Backbone interact. energy: -0.002 local terms energy: -150.643658 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -556.190460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.190460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.640374 (E_RNA) where: Base-Base interactions energy: -403.486 where: short stacking energy: -153.604 Base-Backbone interact. energy: -1.480 local terms energy: -151.674022 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -44.265 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: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -560.346906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.346906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.543781 (E_RNA) where: Base-Base interactions energy: -418.281 where: short stacking energy: -158.513 Base-Backbone interact. energy: -0.282 local terms energy: -141.980981 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -536.348044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.348044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.196487 (E_RNA) where: Base-Base interactions energy: -388.682 where: short stacking energy: -148.519 Base-Backbone interact. energy: 1.216 local terms energy: -149.730321 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -513.149639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.149639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.232593 (E_RNA) where: Base-Base interactions energy: -391.789 where: short stacking energy: -145.441 Base-Backbone interact. energy: 2.732 local terms energy: -124.175234 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -490.481052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.481052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.819511 (E_RNA) where: Base-Base interactions energy: -370.300 where: short stacking energy: -125.159 Base-Backbone interact. energy: 5.487 local terms energy: -126.006314 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -35.369 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: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -482.762584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.762584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.404707 (E_RNA) where: Base-Base interactions energy: -344.929 where: short stacking energy: -131.598 Base-Backbone interact. energy: 0.090 local terms energy: -143.565433 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 5.642 (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: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -475.582960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.582960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.388056 (E_RNA) where: Base-Base interactions energy: -355.422 where: short stacking energy: -128.564 Base-Backbone interact. energy: -0.542 local terms energy: -123.423239 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 3.805 (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: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -610.234353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.234353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.312931 (E_RNA) where: Base-Base interactions energy: -449.983 where: short stacking energy: -174.021 Base-Backbone interact. energy: -0.001 local terms energy: -160.328866 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -52.315 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: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -604.154074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.154074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.422206 (E_RNA) where: Base-Base interactions energy: -440.459 where: short stacking energy: -173.914 Base-Backbone interact. energy: -0.001 local terms energy: -163.962364 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -586.137790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.137790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.288628 (E_RNA) where: Base-Base interactions energy: -427.102 where: short stacking energy: -162.570 Base-Backbone interact. energy: -0.004 local terms energy: -159.564789 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -571.737195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.737195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.972679 (E_RNA) where: Base-Base interactions energy: -416.442 where: short stacking energy: -161.417 Base-Backbone interact. energy: -1.564 local terms energy: -153.965806 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -46.435 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: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -559.516876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.516876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.874542 (E_RNA) where: Base-Base interactions energy: -425.628 where: short stacking energy: -163.480 Base-Backbone interact. energy: -0.001 local terms energy: -134.245311 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -44.768 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: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -523.715039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.715039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.623109 (E_RNA) where: Base-Base interactions energy: -383.415 where: short stacking energy: -139.753 Base-Backbone interact. energy: -0.566 local terms energy: -140.642384 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -511.847645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.847645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.732997 (E_RNA) where: Base-Base interactions energy: -375.690 where: short stacking energy: -135.583 Base-Backbone interact. energy: 0.590 local terms energy: -139.633542 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -481.586414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.586414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.293468 (E_RNA) where: Base-Base interactions energy: -355.713 where: short stacking energy: -123.327 Base-Backbone interact. energy: -0.509 local terms energy: -126.071508 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -35.086 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: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -486.291348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.291348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.155095 (E_RNA) where: Base-Base interactions energy: -347.566 where: short stacking energy: -128.804 Base-Backbone interact. energy: 3.646 local terms energy: -143.235258 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -39.258 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: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -488.139426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.139426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.248365 (E_RNA) where: Base-Base interactions energy: -366.490 where: short stacking energy: -133.662 Base-Backbone interact. energy: -0.317 local terms energy: -124.441029 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -607.526166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.526166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.707224 (E_RNA) where: Base-Base interactions energy: -440.092 where: short stacking energy: -169.228 Base-Backbone interact. energy: -0.001 local terms energy: -167.614046 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -50.341 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: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -599.300226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.300226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.351729 (E_RNA) where: Base-Base interactions energy: -431.880 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.001 local terms energy: -167.470989 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -591.765511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.765511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.073315 (E_RNA) where: Base-Base interactions energy: -436.116 where: short stacking energy: -168.277 Base-Backbone interact. energy: -0.002 local terms energy: -155.954957 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -568.193423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.193423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.487563 (E_RNA) where: Base-Base interactions energy: -416.450 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.042 local terms energy: -151.995634 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -45.952 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: 77 Temperature: 1.100000 Total energy: -548.248863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.248863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.478858 (E_RNA) where: Base-Base interactions energy: -408.234 where: short stacking energy: -151.427 Base-Backbone interact. energy: -0.241 local terms energy: -140.273520 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 0.230 (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: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -514.260706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.260706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.783977 (E_RNA) where: Base-Base interactions energy: -387.385 where: short stacking energy: -141.425 Base-Backbone interact. energy: 2.629 local terms energy: -130.027802 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -35.222 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: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -506.254255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.254255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.644035 (E_RNA) where: Base-Base interactions energy: -375.008 where: short stacking energy: -138.328 Base-Backbone interact. energy: 2.380 local terms energy: -135.137138 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -42.741 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -507.979395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.979395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.769623 (E_RNA) where: Base-Base interactions energy: -379.236 where: short stacking energy: -137.135 Base-Backbone interact. energy: 0.759 local terms energy: -130.291946 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -489.660378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.660378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.875082 (E_RNA) where: Base-Base interactions energy: -363.668 where: short stacking energy: -138.317 Base-Backbone interact. energy: 1.413 local terms energy: -128.619586 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -43.720 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: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -480.545656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.545656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.405991 (E_RNA) where: Base-Base interactions energy: -361.121 where: short stacking energy: -133.167 Base-Backbone interact. energy: 2.414 local terms energy: -122.698913 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -611.198575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.198575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.481875 (E_RNA) where: Base-Base interactions energy: -437.989 where: short stacking energy: -169.697 Base-Backbone interact. energy: -0.128 local terms energy: -173.364220 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -52.645 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: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -596.895903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.895903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.369786 (E_RNA) where: Base-Base interactions energy: -436.731 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.001 local terms energy: -160.637122 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -583.925339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.925339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.307573 (E_RNA) where: Base-Base interactions energy: -423.418 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.046 local terms energy: -160.843306 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -49.801 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: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -578.542374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.542374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.945507 (E_RNA) where: Base-Base interactions energy: -417.448 where: short stacking energy: -158.994 Base-Backbone interact. energy: -0.043 local terms energy: -161.455254 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -556.643025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.643025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.255515 (E_RNA) where: Base-Base interactions energy: -411.258 where: short stacking energy: -159.397 Base-Backbone interact. energy: -0.181 local terms energy: -147.884630 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -532.940945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.940945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.204439 (E_RNA) where: Base-Base interactions energy: -391.633 where: short stacking energy: -141.931 Base-Backbone interact. energy: -0.112 local terms energy: -142.459836 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -507.890229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.890229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.254255 (E_RNA) where: Base-Base interactions energy: -378.111 where: short stacking energy: -138.208 Base-Backbone interact. energy: 2.280 local terms energy: -132.423094 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -41.222 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: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -507.868288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.868288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.214982 (E_RNA) where: Base-Base interactions energy: -377.289 where: short stacking energy: -143.111 Base-Backbone interact. energy: 1.734 local terms energy: -134.660622 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -512.879978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.879978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.530922 (E_RNA) where: Base-Base interactions energy: -379.388 where: short stacking energy: -146.161 Base-Backbone interact. energy: 1.012 local terms energy: -136.155439 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 1.651 (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: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -479.563573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.563573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.074228 (E_RNA) where: Base-Base interactions energy: -351.435 where: short stacking energy: -129.524 Base-Backbone interact. energy: -0.163 local terms energy: -130.475412 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -606.860458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.860458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.140542 (E_RNA) where: Base-Base interactions energy: -437.262 where: short stacking energy: -168.950 Base-Backbone interact. energy: -0.002 local terms energy: -169.876722 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -51.356 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: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -591.708991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.708991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.954162 (E_RNA) where: Base-Base interactions energy: -421.652 where: short stacking energy: -161.614 Base-Backbone interact. energy: -0.000 local terms energy: -170.301636 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -592.328141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.328141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.598665 (E_RNA) where: Base-Base interactions energy: -429.042 where: short stacking energy: -166.472 Base-Backbone interact. energy: -0.001 local terms energy: -164.733530 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -573.134584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.134584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.605494 (E_RNA) where: Base-Base interactions energy: -427.493 where: short stacking energy: -166.895 Base-Backbone interact. energy: -0.021 local terms energy: -146.090988 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -47.486 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: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -554.422423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.422423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.571312 (E_RNA) where: Base-Base interactions energy: -407.702 where: short stacking energy: -159.104 Base-Backbone interact. energy: -0.902 local terms energy: -145.966348 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -525.398045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.398045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.918722 (E_RNA) where: Base-Base interactions energy: -390.319 where: short stacking energy: -145.942 Base-Backbone interact. energy: 0.546 local terms energy: -136.145672 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -39.422 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: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -522.598021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.598021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.821626 (E_RNA) where: Base-Base interactions energy: -384.081 where: short stacking energy: -140.725 Base-Backbone interact. energy: 1.059 local terms energy: -139.798838 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -41.252 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: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -496.330679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.330679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.293235 (E_RNA) where: Base-Base interactions energy: -355.922 where: short stacking energy: -128.754 Base-Backbone interact. energy: -0.983 local terms energy: -140.388569 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -491.921617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.921617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.642386 (E_RNA) where: Base-Base interactions energy: -364.999 where: short stacking energy: -137.698 Base-Backbone interact. energy: -0.352 local terms energy: -127.291728 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -42.445 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: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -496.799169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.799169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.521061 (E_RNA) where: Base-Base interactions energy: -373.612 where: short stacking energy: -141.982 Base-Backbone interact. energy: 0.291 local terms energy: -126.199545 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -37.021 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: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -603.196219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.196219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.290299 (E_RNA) where: Base-Base interactions energy: -442.292 where: short stacking energy: -170.868 Base-Backbone interact. energy: -0.002 local terms energy: -160.996123 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -50.487 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: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -582.883820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.883820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.210403 (E_RNA) where: Base-Base interactions energy: -432.993 where: short stacking energy: -163.670 Base-Backbone interact. energy: -0.239 local terms energy: -149.978884 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -587.577917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.577917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.855900 (E_RNA) where: Base-Base interactions energy: -435.961 where: short stacking energy: -173.260 Base-Backbone interact. energy: -0.007 local terms energy: -151.888763 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -48.778 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: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -579.024901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.024901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.133631 (E_RNA) where: Base-Base interactions energy: -426.894 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.001 local terms energy: -152.239261 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -563.874907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.874907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.072392 (E_RNA) where: Base-Base interactions energy: -415.772 where: short stacking energy: -149.795 Base-Backbone interact. energy: -0.263 local terms energy: -148.037283 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -44.275 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -525.703056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.703056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.082446 (E_RNA) where: Base-Base interactions energy: -394.190 where: short stacking energy: -151.252 Base-Backbone interact. energy: -0.188 local terms energy: -131.704014 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -522.279606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.279606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.033777 (E_RNA) where: Base-Base interactions energy: -390.188 where: short stacking energy: -141.451 Base-Backbone interact. energy: 6.201 local terms energy: -140.121860 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -505.401293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.401293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.354817 (E_RNA) where: Base-Base interactions energy: -381.563 where: short stacking energy: -140.726 Base-Backbone interact. energy: -0.297 local terms energy: -124.494734 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -481.936246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.936246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.514738 (E_RNA) where: Base-Base interactions energy: -368.852 where: short stacking energy: -131.141 Base-Backbone interact. energy: 1.883 local terms energy: -121.545951 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 6.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -465.971417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.971417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.036834 (E_RNA) where: Base-Base interactions energy: -345.684 where: short stacking energy: -129.016 Base-Backbone interact. energy: 0.766 local terms energy: -124.118904 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -599.128312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.128312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.350428 (E_RNA) where: Base-Base interactions energy: -428.963 where: short stacking energy: -164.364 Base-Backbone interact. energy: -0.041 local terms energy: -170.346003 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -49.686 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: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -594.848434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.848434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.068091 (E_RNA) where: Base-Base interactions energy: -428.889 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.055 local terms energy: -166.124591 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -51.864 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -590.586318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.586318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.686823 (E_RNA) where: Base-Base interactions energy: -431.782 where: short stacking energy: -163.633 Base-Backbone interact. energy: -0.001 local terms energy: -158.903927 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -573.324195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.324195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.648816 (E_RNA) where: Base-Base interactions energy: -419.532 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.555 local terms energy: -153.561588 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -578.227028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.227028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.628136 (E_RNA) where: Base-Base interactions energy: -429.097 where: short stacking energy: -164.663 Base-Backbone interact. energy: -0.005 local terms energy: -149.525832 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -51.834 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: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -527.568954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.568954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.967841 (E_RNA) where: Base-Base interactions energy: -389.847 where: short stacking energy: -143.411 Base-Backbone interact. energy: -0.472 local terms energy: -137.648700 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -38.368 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: 81 Temperature: 1.200000 Total energy: -522.786071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.786071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.306275 (E_RNA) where: Base-Base interactions energy: -384.779 where: short stacking energy: -141.825 Base-Backbone interact. energy: -0.348 local terms energy: -138.178902 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -501.562127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.562127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.286217 (E_RNA) where: Base-Base interactions energy: -379.246 where: short stacking energy: -136.959 Base-Backbone interact. energy: 6.192 local terms energy: -129.232105 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -488.388499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.388499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.913789 (E_RNA) where: Base-Base interactions energy: -377.159 where: short stacking energy: -138.463 Base-Backbone interact. energy: 2.909 local terms energy: -119.582202 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 4.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -466.524421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.524421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.246921 (E_RNA) where: Base-Base interactions energy: -338.982 where: short stacking energy: -126.913 Base-Backbone interact. energy: -1.225 local terms energy: -128.039624 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -602.465136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.465136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.651563 (E_RNA) where: Base-Base interactions energy: -439.869 where: short stacking energy: -168.627 Base-Backbone interact. energy: -0.001 local terms energy: -162.782227 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -600.096412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.096412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.340442 (E_RNA) where: Base-Base interactions energy: -440.561 where: short stacking energy: -172.264 Base-Backbone interact. energy: -0.001 local terms energy: -159.778679 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -50.200 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: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -587.060899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.060899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.273369 (E_RNA) where: Base-Base interactions energy: -425.416 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.128 local terms energy: -161.729706 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -562.542461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.542461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.046674 (E_RNA) where: Base-Base interactions energy: -410.263 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.625 local terms energy: -152.158869 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -578.083867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.083867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.365413 (E_RNA) where: Base-Base interactions energy: -428.517 where: short stacking energy: -167.872 Base-Backbone interact. energy: -0.001 local terms energy: -149.847383 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -51.934 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -526.925425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.925425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.003473 (E_RNA) where: Base-Base interactions energy: -391.369 where: short stacking energy: -144.646 Base-Backbone interact. energy: 0.134 local terms energy: -136.767675 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -37.138 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: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -503.335500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.335500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.006393 (E_RNA) where: Base-Base interactions energy: -384.742 where: short stacking energy: -144.789 Base-Backbone interact. energy: -0.029 local terms energy: -119.234742 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -512.598333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.598333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.871156 (E_RNA) where: Base-Base interactions energy: -388.082 where: short stacking energy: -144.052 Base-Backbone interact. energy: 1.351 local terms energy: -126.140136 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -36.876 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: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -489.836072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.836072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.785567 (E_RNA) where: Base-Base interactions energy: -369.075 where: short stacking energy: -143.178 Base-Backbone interact. energy: 0.165 local terms energy: -127.831329 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.955 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -462.467409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.467409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.702780 (E_RNA) where: Base-Base interactions energy: -352.553 where: short stacking energy: -132.608 Base-Backbone interact. energy: -0.055 local terms energy: -113.095075 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -599.462367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.462367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.737726 (E_RNA) where: Base-Base interactions energy: -435.511 where: short stacking energy: -167.974 Base-Backbone interact. energy: -0.025 local terms energy: -164.201992 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -598.304788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.304788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.656090 (E_RNA) where: Base-Base interactions energy: -431.293 where: short stacking energy: -167.850 Base-Backbone interact. energy: -0.001 local terms energy: -167.361486 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -50.251 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: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -587.211654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.211654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.406535 (E_RNA) where: Base-Base interactions energy: -426.764 where: short stacking energy: -165.772 Base-Backbone interact. energy: -0.381 local terms energy: -160.261601 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -49.215 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: 83 Temperature: 1.050000 Total energy: -581.433013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.433013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.653362 (E_RNA) where: Base-Base interactions energy: -422.663 where: short stacking energy: -162.339 Base-Backbone interact. energy: -0.001 local terms energy: -158.989703 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -567.783419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.783419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.881154 (E_RNA) where: Base-Base interactions energy: -427.795 where: short stacking energy: -160.419 Base-Backbone interact. energy: -0.410 local terms energy: -139.676975 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -45.323 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: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -521.030687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.030687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.669711 (E_RNA) where: Base-Base interactions energy: -389.379 where: short stacking energy: -143.880 Base-Backbone interact. energy: 1.490 local terms energy: -133.780716 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -36.067 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: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -522.980432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.980432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.676701 (E_RNA) where: Base-Base interactions energy: -381.912 where: short stacking energy: -137.425 Base-Backbone interact. energy: -0.153 local terms energy: -143.611910 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -496.214629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.214629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.934394 (E_RNA) where: Base-Base interactions energy: -369.464 where: short stacking energy: -129.834 Base-Backbone interact. energy: 0.161 local terms energy: -128.804163 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -498.614507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.614507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.190201 (E_RNA) where: Base-Base interactions energy: -375.296 where: short stacking energy: -140.077 Base-Backbone interact. energy: 1.021 local terms energy: -126.915058 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -463.031886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.031886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.967968 (E_RNA) where: Base-Base interactions energy: -344.165 where: short stacking energy: -126.451 Base-Backbone interact. energy: -0.119 local terms energy: -121.684335 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -602.304684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.304684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.534639 (E_RNA) where: Base-Base interactions energy: -437.374 where: short stacking energy: -168.829 Base-Backbone interact. energy: -0.001 local terms energy: -165.159811 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -612.295240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.295240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.464248 (E_RNA) where: Base-Base interactions energy: -441.337 where: short stacking energy: -173.928 Base-Backbone interact. energy: -0.156 local terms energy: -170.971034 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -586.233492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.233492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.540268 (E_RNA) where: Base-Base interactions energy: -434.696 where: short stacking energy: -169.753 Base-Backbone interact. energy: -0.016 local terms energy: -151.828288 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -49.638 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: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -578.960588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.960588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.234320 (E_RNA) where: Base-Base interactions energy: -425.354 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.157 local terms energy: -153.723589 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -556.110264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.110264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.328506 (E_RNA) where: Base-Base interactions energy: -411.530 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.247 local terms energy: -144.551505 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -524.804112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.804112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.454725 (E_RNA) where: Base-Base interactions energy: -388.391 where: short stacking energy: -148.112 Base-Backbone interact. energy: -1.215 local terms energy: -135.848270 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -511.265707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.265707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.194535 (E_RNA) where: Base-Base interactions energy: -376.941 where: short stacking energy: -137.966 Base-Backbone interact. energy: -1.584 local terms energy: -133.669550 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -487.835532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.835532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.458176 (E_RNA) where: Base-Base interactions energy: -359.264 where: short stacking energy: -133.241 Base-Backbone interact. energy: 1.973 local terms energy: -132.167507 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -487.566474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.566474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.356669 (E_RNA) where: Base-Base interactions energy: -369.154 where: short stacking energy: -127.154 Base-Backbone interact. energy: 0.429 local terms energy: -119.631822 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -38.702 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: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -483.900390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.900390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.103227 (E_RNA) where: Base-Base interactions energy: -361.159 where: short stacking energy: -139.111 Base-Backbone interact. energy: 1.189 local terms energy: -128.133010 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -614.916669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.916669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.297581 (E_RNA) where: Base-Base interactions energy: -435.256 where: short stacking energy: -169.204 Base-Backbone interact. energy: -0.001 local terms energy: -180.039973 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -51.628 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: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -601.987993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.987993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.184186 (E_RNA) where: Base-Base interactions energy: -437.936 where: short stacking energy: -170.154 Base-Backbone interact. energy: -0.002 local terms energy: -165.306590 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -52.037 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -595.410757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.410757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.734931 (E_RNA) where: Base-Base interactions energy: -432.840 where: short stacking energy: -166.123 Base-Backbone interact. energy: -0.003 local terms energy: -162.891825 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -51.140 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: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -579.638069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.638069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.871848 (E_RNA) where: Base-Base interactions energy: -415.736 where: short stacking energy: -162.481 Base-Backbone interact. energy: -0.287 local terms energy: -164.023170 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -563.228479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.228479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.549000 (E_RNA) where: Base-Base interactions energy: -419.904 where: short stacking energy: -159.920 Base-Backbone interact. energy: -0.751 local terms energy: -142.894141 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -45.453 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -523.843227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.843227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.867076 (E_RNA) where: Base-Base interactions energy: -385.026 where: short stacking energy: -140.522 Base-Backbone interact. energy: 0.923 local terms energy: -140.764073 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -36.811 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: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -516.831502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.831502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.792836 (E_RNA) where: Base-Base interactions energy: -382.315 where: short stacking energy: -139.901 Base-Backbone interact. energy: -0.447 local terms energy: -135.621067 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -509.418148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.418148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.071194 (E_RNA) where: Base-Base interactions energy: -377.757 where: short stacking energy: -138.941 Base-Backbone interact. energy: 0.693 local terms energy: -133.006952 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -41.171 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: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -469.585740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.585740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.781222 (E_RNA) where: Base-Base interactions energy: -336.747 where: short stacking energy: -130.460 Base-Backbone interact. energy: 2.913 local terms energy: -137.947354 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -458.200426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.200426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.847500 (E_RNA) where: Base-Base interactions energy: -350.070 where: short stacking energy: -129.357 Base-Backbone interact. energy: 5.567 local terms energy: -117.343816 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -32.920 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -608.662309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.662309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.519970 (E_RNA) where: Base-Base interactions energy: -436.041 where: short stacking energy: -166.698 Base-Backbone interact. energy: -0.005 local terms energy: -173.473917 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -600.144023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.144023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.322826 (E_RNA) where: Base-Base interactions energy: -438.201 where: short stacking energy: -170.033 Base-Backbone interact. energy: -0.002 local terms energy: -162.120689 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -51.099 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: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -588.830398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.830398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.017373 (E_RNA) where: Base-Base interactions energy: -432.543 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.002 local terms energy: -156.472489 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -588.973738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.973738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.126638 (E_RNA) where: Base-Base interactions energy: -438.604 where: short stacking energy: -167.041 Base-Backbone interact. energy: -0.001 local terms energy: -150.521289 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -559.753328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.753328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.943086 (E_RNA) where: Base-Base interactions energy: -416.929 where: short stacking energy: -158.814 Base-Backbone interact. energy: -1.159 local terms energy: -141.855381 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -46.214 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: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -517.703492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.703492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.663960 (E_RNA) where: Base-Base interactions energy: -379.171 where: short stacking energy: -138.289 Base-Backbone interact. energy: -0.356 local terms energy: -139.136687 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -525.869566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.869566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.278777 (E_RNA) where: Base-Base interactions energy: -387.083 where: short stacking energy: -144.871 Base-Backbone interact. energy: 1.945 local terms energy: -141.276664 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -500.761442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.761442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.277080 (E_RNA) where: Base-Base interactions energy: -371.125 where: short stacking energy: -136.417 Base-Backbone interact. energy: 1.852 local terms energy: -137.003724 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -495.031006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.031006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.495463 (E_RNA) where: Base-Base interactions energy: -374.167 where: short stacking energy: -134.385 Base-Backbone interact. energy: 1.228 local terms energy: -123.556677 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -448.893480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.893480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.019103 (E_RNA) where: Base-Base interactions energy: -342.044 where: short stacking energy: -122.253 Base-Backbone interact. energy: -0.741 local terms energy: -108.234413 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -603.784812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.784812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.987217 (E_RNA) where: Base-Base interactions energy: -430.396 where: short stacking energy: -167.853 Base-Backbone interact. energy: -0.001 local terms energy: -173.591047 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -52.838 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -596.634074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.634074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.005633 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -169.023 Base-Backbone interact. energy: 0.516 local terms energy: -165.286972 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -590.722827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.722827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.957221 (E_RNA) where: Base-Base interactions energy: -421.432 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.005 local terms energy: -169.519447 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -575.751331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.751331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.838304 (E_RNA) where: Base-Base interactions energy: -424.829 where: short stacking energy: -160.545 Base-Backbone interact. energy: -0.009 local terms energy: -151.000268 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -565.208996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.208996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.369602 (E_RNA) where: Base-Base interactions energy: -416.625 where: short stacking energy: -154.607 Base-Backbone interact. energy: -0.588 local terms energy: -148.156624 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -528.403601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.403601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.737429 (E_RNA) where: Base-Base interactions energy: -388.124 where: short stacking energy: -142.797 Base-Backbone interact. energy: 2.330 local terms energy: -142.943685 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -41.649 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: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -498.096738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.096738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.167232 (E_RNA) where: Base-Base interactions energy: -381.428 where: short stacking energy: -144.842 Base-Backbone interact. energy: -0.116 local terms energy: -117.624068 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -506.582066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.582066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.210771 (E_RNA) where: Base-Base interactions energy: -374.583 where: short stacking energy: -134.434 Base-Backbone interact. energy: 2.290 local terms energy: -136.917540 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -493.127707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.127707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.748808 (E_RNA) where: Base-Base interactions energy: -379.815 where: short stacking energy: -145.333 Base-Backbone interact. energy: -0.458 local terms energy: -113.476358 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -12.664 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -441.081435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.081435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.574664 (E_RNA) where: Base-Base interactions energy: -340.237 where: short stacking energy: -120.642 Base-Backbone interact. energy: 0.365 local terms energy: -104.702929 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -32.569 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -610.722750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.722750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.806334 (E_RNA) where: Base-Base interactions energy: -444.501 where: short stacking energy: -171.949 Base-Backbone interact. energy: -0.239 local terms energy: -166.065726 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -51.516 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: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -592.186224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.186224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.355938 (E_RNA) where: Base-Base interactions energy: -430.901 where: short stacking energy: -167.846 Base-Backbone interact. energy: 0.075 local terms energy: -161.530441 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -50.409 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: 88 Temperature: 1.000000 Total energy: -589.538925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.538925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.753353 (E_RNA) where: Base-Base interactions energy: -426.397 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.041 local terms energy: -163.315297 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -50.670 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: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -585.763085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.763085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.763085 (E_RNA) where: Base-Base interactions energy: -430.461 where: short stacking energy: -165.449 Base-Backbone interact. energy: -0.003 local terms energy: -155.299064 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -558.292603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.292603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.451529 (E_RNA) where: Base-Base interactions energy: -419.729 where: short stacking energy: -157.198 Base-Backbone interact. energy: 0.709 local terms energy: -139.431252 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -43.433 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -527.114118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.114118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.810331 (E_RNA) where: Base-Base interactions energy: -406.554 where: short stacking energy: -148.033 Base-Backbone interact. energy: 0.259 local terms energy: -121.515768 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -513.882698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.882698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.567879 (E_RNA) where: Base-Base interactions energy: -387.125 where: short stacking energy: -140.113 Base-Backbone interact. energy: 0.100 local terms energy: -127.542888 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -493.414967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.414967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.717485 (E_RNA) where: Base-Base interactions energy: -355.906 where: short stacking energy: -131.429 Base-Backbone interact. energy: 0.556 local terms energy: -140.367396 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -41.554 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -490.840867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.840867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.917280 (E_RNA) where: Base-Base interactions energy: -365.029 where: short stacking energy: -135.211 Base-Backbone interact. energy: -0.635 local terms energy: -127.252761 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -453.784648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.784648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.453470 (E_RNA) where: Base-Base interactions energy: -341.048 where: short stacking energy: -127.385 Base-Backbone interact. energy: 1.204 local terms energy: -115.608784 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -601.911754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.911754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.976047 (E_RNA) where: Base-Base interactions energy: -437.288 where: short stacking energy: -166.856 Base-Backbone interact. energy: -0.002 local terms energy: -164.685918 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -49.768 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: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -600.128001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.128001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.349021 (E_RNA) where: Base-Base interactions energy: -435.353 where: short stacking energy: -172.023 Base-Backbone interact. energy: -0.000 local terms energy: -164.995803 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -591.125461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.125461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.239540 (E_RNA) where: Base-Base interactions energy: -431.729 where: short stacking energy: -166.626 Base-Backbone interact. energy: -0.001 local terms energy: -159.509759 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -566.953527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.953527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.347147 (E_RNA) where: Base-Base interactions energy: -416.301 where: short stacking energy: -156.815 Base-Backbone interact. energy: -0.944 local terms energy: -150.102637 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -44.220 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -573.005945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.005945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.449581 (E_RNA) where: Base-Base interactions energy: -423.229 where: short stacking energy: -162.790 Base-Backbone interact. energy: -0.001 local terms energy: -150.218843 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -524.328959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.328959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.787909 (E_RNA) where: Base-Base interactions energy: -395.193 where: short stacking energy: -143.668 Base-Backbone interact. energy: 0.546 local terms energy: -130.140797 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -522.207720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.207720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.107383 (E_RNA) where: Base-Base interactions energy: -395.198 where: short stacking energy: -143.592 Base-Backbone interact. energy: 2.882 local terms energy: -131.435463 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -513.113062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.113062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.790265 (E_RNA) where: Base-Base interactions energy: -382.363 where: short stacking energy: -137.705 Base-Backbone interact. energy: -0.816 local terms energy: -130.610980 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -494.006841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.006841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.879273 (E_RNA) where: Base-Base interactions energy: -371.311 where: short stacking energy: -141.370 Base-Backbone interact. energy: -0.109 local terms energy: -123.460213 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -450.268745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.268745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.760804 (E_RNA) where: Base-Base interactions energy: -337.263 where: short stacking energy: -119.903 Base-Backbone interact. energy: 0.244 local terms energy: -115.741952 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -607.353754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.353754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.435131 (E_RNA) where: Base-Base interactions energy: -441.358 where: short stacking energy: -168.298 Base-Backbone interact. energy: -0.042 local terms energy: -166.034622 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -49.660 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: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -593.589856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.589856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.710312 (E_RNA) where: Base-Base interactions energy: -437.160 where: short stacking energy: -163.798 Base-Backbone interact. energy: -0.015 local terms energy: -156.535001 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -590.391136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.391136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.644772 (E_RNA) where: Base-Base interactions energy: -428.845 where: short stacking energy: -169.954 Base-Backbone interact. energy: -0.001 local terms energy: -161.798740 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -570.462476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.462476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.780564 (E_RNA) where: Base-Base interactions energy: -415.052 where: short stacking energy: -154.484 Base-Backbone interact. energy: -0.212 local terms energy: -155.515832 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -44.574 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -576.309269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.309269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.461745 (E_RNA) where: Base-Base interactions energy: -417.552 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.014 local terms energy: -158.896279 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -51.331 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: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -535.879167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.879167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.168188 (E_RNA) where: Base-Base interactions energy: -401.548 where: short stacking energy: -150.272 Base-Backbone interact. energy: 1.904 local terms energy: -136.524565 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -39.875 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: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -514.760473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.760473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.642684 (E_RNA) where: Base-Base interactions energy: -375.987 where: short stacking energy: -138.740 Base-Backbone interact. energy: -0.603 local terms energy: -139.052707 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -516.111919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.111919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.468823 (E_RNA) where: Base-Base interactions energy: -395.224 where: short stacking energy: -145.634 Base-Backbone interact. energy: 3.304 local terms energy: -125.089682 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -476.897495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.897495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.704040 (E_RNA) where: Base-Base interactions energy: -346.412 where: short stacking energy: -131.696 Base-Backbone interact. energy: -1.357 local terms energy: -134.934725 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 5.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -457.541236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.541236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.168762 (E_RNA) where: Base-Base interactions energy: -353.404 where: short stacking energy: -133.008 Base-Backbone interact. energy: 2.950 local terms energy: -109.714911 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -9.938 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -39.362 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: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -606.116040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.116040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.349431 (E_RNA) where: Base-Base interactions energy: -442.294 where: short stacking energy: -176.051 Base-Backbone interact. energy: -0.000 local terms energy: -164.055313 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -600.394269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.394269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.031026 (E_RNA) where: Base-Base interactions energy: -439.749 where: short stacking energy: -169.321 Base-Backbone interact. energy: 0.146 local terms energy: -161.428414 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -52.205 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -589.141705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.141705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.470713 (E_RNA) where: Base-Base interactions energy: -434.039 where: short stacking energy: -171.555 Base-Backbone interact. energy: -0.002 local terms energy: -155.429567 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -48.577 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: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -564.112620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.112620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.506241 (E_RNA) where: Base-Base interactions energy: -414.155 where: short stacking energy: -160.693 Base-Backbone interact. energy: -0.002 local terms energy: -150.349113 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -48.686 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: 91 Temperature: 1.100000 Total energy: -556.070507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.070507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.192353 (E_RNA) where: Base-Base interactions energy: -414.861 where: short stacking energy: -157.048 Base-Backbone interact. energy: -0.158 local terms energy: -141.173259 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -43.570 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: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -525.041625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.041625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.101466 (E_RNA) where: Base-Base interactions energy: -387.582 where: short stacking energy: -144.142 Base-Backbone interact. energy: 1.383 local terms energy: -139.902599 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -38.170 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: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -513.914870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.914870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.153596 (E_RNA) where: Base-Base interactions energy: -389.300 where: short stacking energy: -141.291 Base-Backbone interact. energy: -0.307 local terms energy: -124.547115 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -39.406 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: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -479.536579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.536579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.500612 (E_RNA) where: Base-Base interactions energy: -352.685 where: short stacking energy: -133.030 Base-Backbone interact. energy: -0.628 local terms energy: -128.188076 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -487.931877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.931877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.259788 (E_RNA) where: Base-Base interactions energy: -365.986 where: short stacking energy: -129.898 Base-Backbone interact. energy: -0.963 local terms energy: -121.311450 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -40.506 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: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -474.339542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.339542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.220302 (E_RNA) where: Base-Base interactions energy: -346.474 where: short stacking energy: -126.940 Base-Backbone interact. energy: 1.436 local terms energy: -134.182685 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -33.684 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -602.364940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.364940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.519112 (E_RNA) where: Base-Base interactions energy: -432.457 where: short stacking energy: -169.953 Base-Backbone interact. energy: -0.001 local terms energy: -170.525853 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.154 (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: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -606.211947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.211947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.331745 (E_RNA) where: Base-Base interactions energy: -444.625 where: short stacking energy: -174.275 Base-Backbone interact. energy: -0.000 local terms energy: -161.706077 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -593.259471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.259471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.469389 (E_RNA) where: Base-Base interactions energy: -431.157 where: short stacking energy: -165.084 Base-Backbone interact. energy: -0.046 local terms energy: -163.167493 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.210 (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: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -574.134833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.134833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.489139 (E_RNA) where: Base-Base interactions energy: -417.273 where: short stacking energy: -155.492 Base-Backbone interact. energy: -0.003 local terms energy: -157.213618 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -570.534581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.534581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.762531 (E_RNA) where: Base-Base interactions energy: -417.934 where: short stacking energy: -155.880 Base-Backbone interact. energy: -0.518 local terms energy: -152.310533 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -524.843137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.843137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.923028 (E_RNA) where: Base-Base interactions energy: -392.542 where: short stacking energy: -143.041 Base-Backbone interact. energy: -0.574 local terms energy: -131.807690 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -509.919733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.919733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.330343 (E_RNA) where: Base-Base interactions energy: -379.474 where: short stacking energy: -136.155 Base-Backbone interact. energy: 1.647 local terms energy: -132.503744 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -36.002 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: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -508.778956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.778956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.982049 (E_RNA) where: Base-Base interactions energy: -369.204 where: short stacking energy: -135.335 Base-Backbone interact. energy: 0.947 local terms energy: -140.724244 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -37.918 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: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -494.858975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.858975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.950308 (E_RNA) where: Base-Base interactions energy: -372.971 where: short stacking energy: -134.089 Base-Backbone interact. energy: 1.366 local terms energy: -126.345361 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -482.600613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.600613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.294876 (E_RNA) where: Base-Base interactions energy: -356.312 where: short stacking energy: -129.788 Base-Backbone interact. energy: 0.729 local terms energy: -130.712389 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -602.644526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.644526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.861094 (E_RNA) where: Base-Base interactions energy: -439.802 where: short stacking energy: -168.943 Base-Backbone interact. energy: -0.001 local terms energy: -163.336488 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -608.722093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.722093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.030846 (E_RNA) where: Base-Base interactions energy: -443.326 where: short stacking energy: -169.996 Base-Backbone interact. energy: -0.001 local terms energy: -165.703686 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -593.126981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.126981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.175498 (E_RNA) where: Base-Base interactions energy: -437.564 where: short stacking energy: -166.663 Base-Backbone interact. energy: 0.049 local terms energy: -155.660544 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -576.202116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.202116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.317350 (E_RNA) where: Base-Base interactions energy: -422.432 where: short stacking energy: -159.338 Base-Backbone interact. energy: -0.001 local terms energy: -153.884040 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -545.822169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.822169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.211323 (E_RNA) where: Base-Base interactions energy: -405.461 where: short stacking energy: -152.099 Base-Backbone interact. energy: -0.077 local terms energy: -140.673173 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -44.672 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -517.396232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.396232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.738061 (E_RNA) where: Base-Base interactions energy: -392.356 where: short stacking energy: -141.460 Base-Backbone interact. energy: 2.045 local terms energy: -127.427190 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -497.551008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.551008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.354418 (E_RNA) where: Base-Base interactions energy: -379.156 where: short stacking energy: -143.551 Base-Backbone interact. energy: -1.924 local terms energy: -122.274640 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 5.803 (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: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -503.000990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.000990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.291485 (E_RNA) where: Base-Base interactions energy: -374.362 where: short stacking energy: -139.019 Base-Backbone interact. energy: 1.551 local terms energy: -130.481282 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -38.965 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: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -496.750330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.750330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.307860 (E_RNA) where: Base-Base interactions energy: -372.448 where: short stacking energy: -136.062 Base-Backbone interact. energy: 1.418 local terms energy: -126.277030 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -38.427 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: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -489.894717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.894717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.588470 (E_RNA) where: Base-Base interactions energy: -370.820 where: short stacking energy: -133.511 Base-Backbone interact. energy: 4.178 local terms energy: -123.946971 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -40.158 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: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -599.250581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.250581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.556424 (E_RNA) where: Base-Base interactions energy: -441.383 where: short stacking energy: -172.835 Base-Backbone interact. energy: -0.001 local terms energy: -158.639418 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -600.758731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.758731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.981556 (E_RNA) where: Base-Base interactions energy: -436.840 where: short stacking energy: -169.500 Base-Backbone interact. energy: -0.001 local terms energy: -164.141155 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -589.744657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.744657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.144562 (E_RNA) where: Base-Base interactions energy: -434.971 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.005 local terms energy: -155.168692 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -46.275 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: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -572.742302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.742302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.171005 (E_RNA) where: Base-Base interactions energy: -421.212 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.122 local terms energy: -151.836829 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -540.816288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.816288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.890901 (E_RNA) where: Base-Base interactions energy: -401.118 where: short stacking energy: -149.997 Base-Backbone interact. energy: -0.288 local terms energy: -140.484449 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -496.296989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.296989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.418130 (E_RNA) where: Base-Base interactions energy: -367.686 where: short stacking energy: -141.932 Base-Backbone interact. energy: 0.737 local terms energy: -132.468642 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -41.728 Dist. restrs. and SS energy: 3.121 (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: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -525.094379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.094379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.991428 (E_RNA) where: Base-Base interactions energy: -399.609 where: short stacking energy: -143.940 Base-Backbone interact. energy: -0.198 local terms energy: -126.184431 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -40.564 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: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -509.205083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.205083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.146634 (E_RNA) where: Base-Base interactions energy: -373.646 where: short stacking energy: -141.521 Base-Backbone interact. energy: 1.379 local terms energy: -137.879022 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -41.822 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: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -489.446136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.446136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.355492 (E_RNA) where: Base-Base interactions energy: -364.007 where: short stacking energy: -133.608 Base-Backbone interact. energy: 2.367 local terms energy: -129.715157 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -36.932 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: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -496.955029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.955029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.820632 (E_RNA) where: Base-Base interactions energy: -370.053 where: short stacking energy: -141.778 Base-Backbone interact. energy: -0.831 local terms energy: -126.937078 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -600.763523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.763523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.801505 (E_RNA) where: Base-Base interactions energy: -436.681 where: short stacking energy: -165.817 Base-Backbone interact. energy: -0.001 local terms energy: -164.120178 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -598.814341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.814341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.959018 (E_RNA) where: Base-Base interactions energy: -441.000 where: short stacking energy: -173.098 Base-Backbone interact. energy: -0.001 local terms energy: -158.575932 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -601.384065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.384065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.606904 (E_RNA) where: Base-Base interactions energy: -431.656 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.010 local terms energy: -169.940396 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -561.775683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.775683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.943088 (E_RNA) where: Base-Base interactions energy: -414.409 where: short stacking energy: -159.837 Base-Backbone interact. energy: -0.001 local terms energy: -147.533687 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -47.582 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: 95 Temperature: 1.100000 Total energy: -562.192315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.192315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.841954 (E_RNA) where: Base-Base interactions energy: -413.619 where: short stacking energy: -158.717 Base-Backbone interact. energy: -0.413 local terms energy: -148.810299 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -45.966 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: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -530.819240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.819240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.230957 (E_RNA) where: Base-Base interactions energy: -396.754 where: short stacking energy: -145.715 Base-Backbone interact. energy: 0.095 local terms energy: -134.571958 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -41.771 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: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -515.706745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.706745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.917709 (E_RNA) where: Base-Base interactions energy: -380.619 where: short stacking energy: -141.421 Base-Backbone interact. energy: 0.213 local terms energy: -135.511276 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -40.361 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: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -502.958299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.958299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.362459 (E_RNA) where: Base-Base interactions energy: -362.760 where: short stacking energy: -139.223 Base-Backbone interact. energy: 0.058 local terms energy: -140.660828 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -37.128 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: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -508.448876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.448876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.861771 (E_RNA) where: Base-Base interactions energy: -369.797 where: short stacking energy: -133.507 Base-Backbone interact. energy: 3.044 local terms energy: -143.108723 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -503.542758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.542758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.060982 (E_RNA) where: Base-Base interactions energy: -390.636 where: short stacking energy: -149.878 Base-Backbone interact. energy: 3.642 local terms energy: -117.067276 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -40.082 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: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -603.847650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.847650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.020400 (E_RNA) where: Base-Base interactions energy: -439.548 where: short stacking energy: -169.394 Base-Backbone interact. energy: -0.122 local terms energy: -165.210056 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -593.391037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.391037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.433987 (E_RNA) where: Base-Base interactions energy: -429.386 where: short stacking energy: -164.643 Base-Backbone interact. energy: -0.076 local terms energy: -163.971721 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -595.398812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.398812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.651994 (E_RNA) where: Base-Base interactions energy: -435.254 where: short stacking energy: -174.082 Base-Backbone interact. energy: -0.001 local terms energy: -160.396777 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -49.672 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: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -571.468925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.468925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.853225 (E_RNA) where: Base-Base interactions energy: -416.995 where: short stacking energy: -159.187 Base-Backbone interact. energy: -0.003 local terms energy: -154.875015 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.384 (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: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -565.133002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.133002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.584309 (E_RNA) where: Base-Base interactions energy: -412.357 where: short stacking energy: -164.306 Base-Backbone interact. energy: -0.202 local terms energy: -153.025483 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -516.006589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.006589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.990127 (E_RNA) where: Base-Base interactions energy: -384.518 where: short stacking energy: -151.367 Base-Backbone interact. energy: -0.037 local terms energy: -132.435913 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -37.491 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: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -519.280345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.280345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.881979 (E_RNA) where: Base-Base interactions energy: -383.733 where: short stacking energy: -135.778 Base-Backbone interact. energy: 1.084 local terms energy: -137.233411 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -512.335611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.335611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.661433 (E_RNA) where: Base-Base interactions energy: -378.496 where: short stacking energy: -139.847 Base-Backbone interact. energy: -0.031 local terms energy: -135.134422 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -37.939 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: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -519.733722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.733722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.251822 (E_RNA) where: Base-Base interactions energy: -387.494 where: short stacking energy: -141.877 Base-Backbone interact. energy: 1.148 local terms energy: -133.906479 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -41.736 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: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -493.728576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.728576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.226974 (E_RNA) where: Base-Base interactions energy: -366.048 where: short stacking energy: -137.598 Base-Backbone interact. energy: 0.177 local terms energy: -130.355939 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 2.498 (S_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: 97 Temperature: 0.900000 Total energy: -600.126057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.126057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.329987 (E_RNA) where: Base-Base interactions energy: -441.344 where: short stacking energy: -169.901 Base-Backbone interact. energy: -0.043 local terms energy: -158.942273 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -601.920413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.920413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.030600 (E_RNA) where: Base-Base interactions energy: -443.451 where: short stacking energy: -171.357 Base-Backbone interact. energy: -0.001 local terms energy: -158.578614 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -49.251 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: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -604.164590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.164590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.339882 (E_RNA) where: Base-Base interactions energy: -432.954 where: short stacking energy: -170.591 Base-Backbone interact. energy: -0.000 local terms energy: -171.504946 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -570.273231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.273231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.843490 (E_RNA) where: Base-Base interactions energy: -422.345 where: short stacking energy: -165.608 Base-Backbone interact. energy: -0.003 local terms energy: -148.496037 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -47.292 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: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -564.152613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.152613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.488121 (E_RNA) where: Base-Base interactions energy: -411.192 where: short stacking energy: -150.531 Base-Backbone interact. energy: -0.008 local terms energy: -153.587126 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -520.210584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.210584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.637210 (E_RNA) where: Base-Base interactions energy: -384.880 where: short stacking energy: -143.080 Base-Backbone interact. energy: -0.889 local terms energy: -134.868683 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -38.091 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: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -488.311547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.311547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.450874 (E_RNA) where: Base-Base interactions energy: -353.398 where: short stacking energy: -133.625 Base-Backbone interact. energy: 0.423 local terms energy: -136.475537 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -512.025894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.025894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.532822 (E_RNA) where: Base-Base interactions energy: -383.908 where: short stacking energy: -138.679 Base-Backbone interact. energy: 0.609 local terms energy: -129.233154 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -40.627 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: 97 Temperature: 1.300000 Total energy: -515.892576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.892576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.843428 (E_RNA) where: Base-Base interactions energy: -381.271 where: short stacking energy: -142.418 Base-Backbone interact. energy: -0.252 local terms energy: -135.321127 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -500.227668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.227668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.327122 (E_RNA) where: Base-Base interactions energy: -371.425 where: short stacking energy: -143.454 Base-Backbone interact. energy: -0.369 local terms energy: -129.533000 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -595.380497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.380497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.542339 (E_RNA) where: Base-Base interactions energy: -430.131 where: short stacking energy: -162.744 Base-Backbone interact. energy: 0.049 local terms energy: -165.459873 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -592.002127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.002127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.508868 (E_RNA) where: Base-Base interactions energy: -430.199 where: short stacking energy: -162.694 Base-Backbone interact. energy: -0.123 local terms energy: -162.187066 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -48.023 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: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -589.414607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.414607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.696958 (E_RNA) where: Base-Base interactions energy: -428.309 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.211 local terms energy: -161.311034 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -569.903473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.903473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.655792 (E_RNA) where: Base-Base interactions energy: -417.551 where: short stacking energy: -162.952 Base-Backbone interact. energy: -0.007 local terms energy: -153.097236 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -47.347 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: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -572.646273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.646273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.763586 (E_RNA) where: Base-Base interactions energy: -431.239 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.000 local terms energy: -141.524257 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -509.481322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.481322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.332039 (E_RNA) where: Base-Base interactions energy: -376.104 where: short stacking energy: -135.457 Base-Backbone interact. energy: -0.063 local terms energy: -134.164992 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -41.022 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: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -504.276006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.276006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.752914 (E_RNA) where: Base-Base interactions energy: -381.997 where: short stacking energy: -137.670 Base-Backbone interact. energy: -0.162 local terms energy: -122.593428 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -507.716710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.716710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.533590 (E_RNA) where: Base-Base interactions energy: -383.418 where: short stacking energy: -147.566 Base-Backbone interact. energy: 1.674 local terms energy: -127.789825 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -515.899201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.899201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.283010 (E_RNA) where: Base-Base interactions energy: -386.115 where: short stacking energy: -143.839 Base-Backbone interact. energy: -0.354 local terms energy: -129.813855 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -40.499 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: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -468.263208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.263208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.122605 (E_RNA) where: Base-Base interactions energy: -341.708 where: short stacking energy: -125.057 Base-Backbone interact. energy: 1.650 local terms energy: -130.064712 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 1.859 (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: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -596.047580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.047580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.227089 (E_RNA) where: Base-Base interactions energy: -434.617 where: short stacking energy: -169.500 Base-Backbone interact. energy: -0.414 local terms energy: -161.260233 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -596.250928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.250928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.415222 (E_RNA) where: Base-Base interactions energy: -429.563 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.000 local terms energy: -166.852131 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -52.338 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -588.881342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.881342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.173538 (E_RNA) where: Base-Base interactions energy: -437.272 where: short stacking energy: -169.617 Base-Backbone interact. energy: -0.003 local terms energy: -151.898356 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -50.496 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: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -581.359558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.359558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.757899 (E_RNA) where: Base-Base interactions energy: -428.651 where: short stacking energy: -165.883 Base-Backbone interact. energy: -0.001 local terms energy: -153.106560 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -50.630 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: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -573.709430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.709430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.566464 (E_RNA) where: Base-Base interactions energy: -418.273 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.124 local terms energy: -156.169177 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -50.071 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: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -535.126517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.126517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.648874 (E_RNA) where: Base-Base interactions energy: -400.476 where: short stacking energy: -149.968 Base-Backbone interact. energy: 3.308 local terms energy: -138.480875 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -503.982437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.982437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.638079 (E_RNA) where: Base-Base interactions energy: -376.484 where: short stacking energy: -134.706 Base-Backbone interact. energy: -0.100 local terms energy: -128.053744 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -546.029531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.029531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.501403 (E_RNA) where: Base-Base interactions energy: -401.383 where: short stacking energy: -147.839 Base-Backbone interact. energy: -0.433 local terms energy: -144.685148 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -47.464 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: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -491.466479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.466479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.632827 (E_RNA) where: Base-Base interactions energy: -358.815 where: short stacking energy: -132.538 Base-Backbone interact. energy: 1.923 local terms energy: -135.741066 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -494.450705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.450705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.959949 (E_RNA) where: Base-Base interactions energy: -363.613 where: short stacking energy: -139.351 Base-Backbone interact. energy: -1.134 local terms energy: -130.212710 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -601.255614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.255614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.473412 (E_RNA) where: Base-Base interactions energy: -435.321 where: short stacking energy: -168.295 Base-Backbone interact. energy: -0.001 local terms energy: -166.444273 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -600.139420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.139420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.336544 (E_RNA) where: Base-Base interactions energy: -441.390 where: short stacking energy: -170.371 Base-Backbone interact. energy: -0.001 local terms energy: -160.778236 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -586.525567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.525567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.688412 (E_RNA) where: Base-Base interactions energy: -425.751 where: short stacking energy: -165.144 Base-Backbone interact. energy: -0.001 local terms energy: -160.935747 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -576.553770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.553770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.053182 (E_RNA) where: Base-Base interactions energy: -419.337 where: short stacking energy: -168.384 Base-Backbone interact. energy: -0.000 local terms energy: -157.715755 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -575.354885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.354885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.580918 (E_RNA) where: Base-Base interactions energy: -430.299 where: short stacking energy: -172.493 Base-Backbone interact. energy: -0.006 local terms energy: -145.276849 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -527.616179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.616179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.333827 (E_RNA) where: Base-Base interactions energy: -388.145 where: short stacking energy: -146.952 Base-Backbone interact. energy: 3.365 local terms energy: -143.553678 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -40.840 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: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -557.331447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.331447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.697974 (E_RNA) where: Base-Base interactions energy: -413.293 where: short stacking energy: -158.830 Base-Backbone interact. energy: -0.069 local terms energy: -144.336625 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -50.912 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: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -472.864017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.864017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.348573 (E_RNA) where: Base-Base interactions energy: -349.795 where: short stacking energy: -127.845 Base-Backbone interact. energy: -0.066 local terms energy: -124.486999 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: 1.485 (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: 100 Temperature: 1.300000 Total energy: -497.970495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.970495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.040385 (E_RNA) where: Base-Base interactions energy: -380.033 where: short stacking energy: -143.405 Base-Backbone interact. energy: 1.857 local terms energy: -120.864238 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -461.997199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.997199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.813075 (E_RNA) where: Base-Base interactions energy: -345.080 where: short stacking energy: -125.136 Base-Backbone interact. energy: -0.115 local terms energy: -118.617926 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -600.604291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.604291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.742617 (E_RNA) where: Base-Base interactions energy: -434.001 where: short stacking energy: -169.393 Base-Backbone interact. energy: -0.013 local terms energy: -166.728552 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -51.864 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: 101 Temperature: 0.950000 Total energy: -604.135969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.135969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.586872 (E_RNA) where: Base-Base interactions energy: -438.539 where: short stacking energy: -165.713 Base-Backbone interact. energy: -0.280 local terms energy: -165.768273 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -50.131 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: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -595.132534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.132534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.317040 (E_RNA) where: Base-Base interactions energy: -433.521 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.001 local terms energy: -161.971387 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -587.566565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.566565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.729847 (E_RNA) where: Base-Base interactions energy: -427.798 where: short stacking energy: -160.970 Base-Backbone interact. energy: -0.006 local terms energy: -159.925202 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -574.786415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.786415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.024614 (E_RNA) where: Base-Base interactions energy: -423.904 where: short stacking energy: -163.128 Base-Backbone interact. energy: -0.001 local terms energy: -151.590354 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -574.203128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.203128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.514164 (E_RNA) where: Base-Base interactions energy: -417.604 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.005 local terms energy: -156.905738 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -50.763 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: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -513.224833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.224833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.249246 (E_RNA) where: Base-Base interactions energy: -370.380 where: short stacking energy: -133.575 Base-Backbone interact. energy: 1.863 local terms energy: -145.732780 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -40.721 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: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -507.751802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.751802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.520054 (E_RNA) where: Base-Base interactions energy: -383.739 where: short stacking energy: -147.843 Base-Backbone interact. energy: -0.676 local terms energy: -124.104530 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -480.107233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.107233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.963168 (E_RNA) where: Base-Base interactions energy: -365.944 where: short stacking energy: -141.555 Base-Backbone interact. energy: -0.489 local terms energy: -115.529717 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -469.250893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.250893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.358983 (E_RNA) where: Base-Base interactions energy: -347.448 where: short stacking energy: -127.585 Base-Backbone interact. energy: 0.544 local terms energy: -124.455086 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -603.947542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.947542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.124441 (E_RNA) where: Base-Base interactions energy: -436.137 where: short stacking energy: -167.720 Base-Backbone interact. energy: -0.041 local terms energy: -167.946334 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -594.982478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.982478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.249820 (E_RNA) where: Base-Base interactions energy: -433.242 where: short stacking energy: -169.659 Base-Backbone interact. energy: -0.007 local terms energy: -162.000691 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -52.468 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: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -597.230805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.230805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.384143 (E_RNA) where: Base-Base interactions energy: -427.950 where: short stacking energy: -160.263 Base-Backbone interact. energy: -0.090 local terms energy: -169.344892 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -50.641 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: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -583.301738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.301738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.629767 (E_RNA) where: Base-Base interactions energy: -428.893 where: short stacking energy: -167.510 Base-Backbone interact. energy: -0.002 local terms energy: -154.735257 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -49.030 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: 102 Temperature: 1.100000 Total energy: -573.602695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.602695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.816486 (E_RNA) where: Base-Base interactions energy: -420.814 where: short stacking energy: -156.268 Base-Backbone interact. energy: -0.274 local terms energy: -152.773736 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -573.543467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.543467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.645329 (E_RNA) where: Base-Base interactions energy: -418.477 where: short stacking energy: -160.659 Base-Backbone interact. energy: 0.014 local terms energy: -155.182748 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -50.622 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: 102 Temperature: 1.200000 Total energy: -521.903302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.903302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.942546 (E_RNA) where: Base-Base interactions energy: -379.517 where: short stacking energy: -140.085 Base-Backbone interact. energy: 0.209 local terms energy: -144.633641 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -506.225743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.225743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.284230 (E_RNA) where: Base-Base interactions energy: -368.142 where: short stacking energy: -133.395 Base-Backbone interact. energy: 1.775 local terms energy: -140.917198 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -43.760 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -468.741157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.741157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.346403 (E_RNA) where: Base-Base interactions energy: -352.176 where: short stacking energy: -137.439 Base-Backbone interact. energy: -0.295 local terms energy: -118.875575 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -32.408 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -479.823833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.823833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.423463 (E_RNA) where: Base-Base interactions energy: -351.135 where: short stacking energy: -133.330 Base-Backbone interact. energy: -0.070 local terms energy: -133.219351 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -38.487 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: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -603.058210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.058210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.182940 (E_RNA) where: Base-Base interactions energy: -438.935 where: short stacking energy: -167.597 Base-Backbone interact. energy: -0.001 local terms energy: -164.246558 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -595.093326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.093326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.270089 (E_RNA) where: Base-Base interactions energy: -440.664 where: short stacking energy: -172.142 Base-Backbone interact. energy: -0.003 local terms energy: -154.602653 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -585.475636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.475636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.609598 (E_RNA) where: Base-Base interactions energy: -424.674 where: short stacking energy: -161.292 Base-Backbone interact. energy: -0.001 local terms energy: -160.934862 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -49.416 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: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -578.700498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.700498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.311186 (E_RNA) where: Base-Base interactions energy: -412.831 where: short stacking energy: -162.871 Base-Backbone interact. energy: -0.004 local terms energy: -166.476390 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -571.370026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.370026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.776594 (E_RNA) where: Base-Base interactions energy: -428.039 where: short stacking energy: -163.022 Base-Backbone interact. energy: -0.007 local terms energy: -143.976386 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -528.353207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.353207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.956896 (E_RNA) where: Base-Base interactions energy: -388.093 where: short stacking energy: -143.929 Base-Backbone interact. energy: 1.022 local terms energy: -142.886013 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -558.135508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.135508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.319402 (E_RNA) where: Base-Base interactions energy: -418.993 where: short stacking energy: -157.118 Base-Backbone interact. energy: -0.005 local terms energy: -139.321849 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -493.991863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.991863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.822627 (E_RNA) where: Base-Base interactions energy: -362.688 where: short stacking energy: -133.056 Base-Backbone interact. energy: 2.060 local terms energy: -134.194878 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -485.179132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.179132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.525901 (E_RNA) where: Base-Base interactions energy: -352.836 where: short stacking energy: -135.996 Base-Backbone interact. energy: 0.096 local terms energy: -134.785964 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -484.436931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.436931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.504896 (E_RNA) where: Base-Base interactions energy: -353.464 where: short stacking energy: -130.505 Base-Backbone interact. energy: 0.115 local terms energy: -132.155248 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -37.300 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: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -596.321886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.321886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.478390 (E_RNA) where: Base-Base interactions energy: -430.387 where: short stacking energy: -170.266 Base-Backbone interact. energy: -0.021 local terms energy: -166.070651 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -49.154 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: 104 Temperature: 0.950000 Total energy: -594.267431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.267431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.427305 (E_RNA) where: Base-Base interactions energy: -436.401 where: short stacking energy: -169.207 Base-Backbone interact. energy: -0.004 local terms energy: -158.022738 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -597.467543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.467543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.665420 (E_RNA) where: Base-Base interactions energy: -437.638 where: short stacking energy: -173.953 Base-Backbone interact. energy: -0.002 local terms energy: -160.024749 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -51.257 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: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -585.719768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.719768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.165513 (E_RNA) where: Base-Base interactions energy: -434.249 where: short stacking energy: -170.478 Base-Backbone interact. energy: -0.001 local terms energy: -151.915444 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -575.778026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.778026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.101895 (E_RNA) where: Base-Base interactions energy: -419.214 where: short stacking energy: -158.559 Base-Backbone interact. energy: -0.004 local terms energy: -156.884006 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -52.303 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: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -529.937534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.937534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.860008 (E_RNA) where: Base-Base interactions energy: -395.329 where: short stacking energy: -142.757 Base-Backbone interact. energy: -0.448 local terms energy: -135.082588 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -573.908561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.908561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.392946 (E_RNA) where: Base-Base interactions energy: -424.240 where: short stacking energy: -167.003 Base-Backbone interact. energy: -0.005 local terms energy: -150.148093 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -49.505 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: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -518.776907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.776907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.185263 (E_RNA) where: Base-Base interactions energy: -381.436 where: short stacking energy: -140.805 Base-Backbone interact. energy: 0.848 local terms energy: -138.597620 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -38.978 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: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -466.414415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.414415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.004388 (E_RNA) where: Base-Base interactions energy: -341.091 where: short stacking energy: -127.670 Base-Backbone interact. energy: -0.180 local terms energy: -126.734032 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -489.528423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.528423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.828058 (E_RNA) where: Base-Base interactions energy: -351.320 where: short stacking energy: -131.735 Base-Backbone interact. energy: -0.019 local terms energy: -140.488972 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -599.103063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.103063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.365474 (E_RNA) where: Base-Base interactions energy: -433.042 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.002 local terms energy: -166.321834 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -592.428793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.428793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.521934 (E_RNA) where: Base-Base interactions energy: -441.034 where: short stacking energy: -169.783 Base-Backbone interact. energy: -0.001 local terms energy: -151.486479 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -595.734849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.734849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.103735 (E_RNA) where: Base-Base interactions energy: -434.338 where: short stacking energy: -168.667 Base-Backbone interact. energy: -0.001 local terms energy: -161.764984 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -51.836 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: 105 Temperature: 1.050000 Total energy: -587.322107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.322107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.481137 (E_RNA) where: Base-Base interactions energy: -432.174 where: short stacking energy: -168.297 Base-Backbone interact. energy: -0.000 local terms energy: -155.939381 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -574.848302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.848302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.327637 (E_RNA) where: Base-Base interactions energy: -420.355 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.001 local terms energy: -154.971938 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -47.327 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: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -568.431656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.431656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.695348 (E_RNA) where: Base-Base interactions energy: -421.230 where: short stacking energy: -159.618 Base-Backbone interact. energy: -0.174 local terms energy: -147.291419 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -509.034246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.034246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.385365 (E_RNA) where: Base-Base interactions energy: -387.300 where: short stacking energy: -140.534 Base-Backbone interact. energy: 6.424 local terms energy: -129.508971 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -508.444435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.444435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.042197 (E_RNA) where: Base-Base interactions energy: -378.575 where: short stacking energy: -144.004 Base-Backbone interact. energy: 0.279 local terms energy: -131.746355 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 1.598 (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: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -483.628710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.628710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.999935 (E_RNA) where: Base-Base interactions energy: -363.524 where: short stacking energy: -132.953 Base-Backbone interact. energy: -1.302 local terms energy: -120.173747 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -33.788 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -464.828572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.828572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.175494 (E_RNA) where: Base-Base interactions energy: -352.967 where: short stacking energy: -135.856 Base-Backbone interact. energy: 0.106 local terms energy: -113.315053 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -35.877 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: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -605.757943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.757943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.070350 (E_RNA) where: Base-Base interactions energy: -439.077 where: short stacking energy: -166.048 Base-Backbone interact. energy: -0.000 local terms energy: -166.992558 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -597.081034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.081034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.414846 (E_RNA) where: Base-Base interactions energy: -439.587 where: short stacking energy: -169.530 Base-Backbone interact. energy: -0.125 local terms energy: -157.703630 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -581.398256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.398256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.074307 (E_RNA) where: Base-Base interactions energy: -427.794 where: short stacking energy: -169.585 Base-Backbone interact. energy: -0.163 local terms energy: -155.428403 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -587.334549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.334549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.793415 (E_RNA) where: Base-Base interactions energy: -424.311 where: short stacking energy: -168.449 Base-Backbone interact. energy: -0.001 local terms energy: -165.233191 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.752 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -573.330977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.330977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.630524 (E_RNA) where: Base-Base interactions energy: -423.841 where: short stacking energy: -161.407 Base-Backbone interact. energy: -0.043 local terms energy: -149.747400 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -565.486115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.486115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.883995 (E_RNA) where: Base-Base interactions energy: -407.323 where: short stacking energy: -152.062 Base-Backbone interact. energy: -0.021 local terms energy: -158.539888 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -519.387766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.387766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.547518 (E_RNA) where: Base-Base interactions energy: -389.399 where: short stacking energy: -149.701 Base-Backbone interact. energy: 0.809 local terms energy: -131.956651 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -38.214 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: 106 Temperature: 1.250000 Total energy: -490.106568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.106568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.100559 (E_RNA) where: Base-Base interactions energy: -358.848 where: short stacking energy: -128.806 Base-Backbone interact. energy: 2.860 local terms energy: -137.094244 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -467.769005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.769005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.906357 (E_RNA) where: Base-Base interactions energy: -339.350 where: short stacking energy: -128.233 Base-Backbone interact. energy: 0.031 local terms energy: -131.587548 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -477.693577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.693577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.519170 (E_RNA) where: Base-Base interactions energy: -346.527 where: short stacking energy: -122.794 Base-Backbone interact. energy: -0.823 local terms energy: -131.168787 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -612.090758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.090758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.192267 (E_RNA) where: Base-Base interactions energy: -448.377 where: short stacking energy: -169.848 Base-Backbone interact. energy: -0.006 local terms energy: -163.809684 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -52.658 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -594.821151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.821151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.026767 (E_RNA) where: Base-Base interactions energy: -439.839 where: short stacking energy: -168.049 Base-Backbone interact. energy: -0.041 local terms energy: -155.275333 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -584.771278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.771278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.002180 (E_RNA) where: Base-Base interactions energy: -426.186 where: short stacking energy: -165.842 Base-Backbone interact. energy: -0.003 local terms energy: -159.728688 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -577.750370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.750370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.619497 (E_RNA) where: Base-Base interactions energy: -426.406 where: short stacking energy: -167.838 Base-Backbone interact. energy: -0.000 local terms energy: -153.528891 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -584.304933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.304933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.523171 (E_RNA) where: Base-Base interactions energy: -426.812 where: short stacking energy: -160.969 Base-Backbone interact. energy: -0.001 local terms energy: -157.710901 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -49.612 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: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -572.385624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.385624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.441956 (E_RNA) where: Base-Base interactions energy: -431.050 where: short stacking energy: -168.519 Base-Backbone interact. energy: -0.007 local terms energy: -142.041599 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -509.157633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.157633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.792622 (E_RNA) where: Base-Base interactions energy: -378.175 where: short stacking energy: -138.912 Base-Backbone interact. energy: 1.419 local terms energy: -133.036926 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -478.251280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.251280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.001456 (E_RNA) where: Base-Base interactions energy: -345.309 where: short stacking energy: -127.285 Base-Backbone interact. energy: -0.362 local terms energy: -133.330285 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -35.731 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: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -473.953565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.953565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.122925 (E_RNA) where: Base-Base interactions energy: -356.447 where: short stacking energy: -129.857 Base-Backbone interact. energy: 6.813 local terms energy: -125.489161 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -472.443472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.443472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.758071 (E_RNA) where: Base-Base interactions energy: -347.595 where: short stacking energy: -129.589 Base-Backbone interact. energy: -1.240 local terms energy: -126.923353 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -603.466439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.466439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.821919 (E_RNA) where: Base-Base interactions energy: -438.573 where: short stacking energy: -172.456 Base-Backbone interact. energy: -0.870 local terms energy: -164.378463 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -609.823845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.823845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.155271 (E_RNA) where: Base-Base interactions energy: -438.610 where: short stacking energy: -169.808 Base-Backbone interact. energy: -0.001 local terms energy: -171.544203 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -51.772 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: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -590.884947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.884947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.058714 (E_RNA) where: Base-Base interactions energy: -432.217 where: short stacking energy: -168.037 Base-Backbone interact. energy: -0.001 local terms energy: -160.434456 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -587.327186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.327186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.549473 (E_RNA) where: Base-Base interactions energy: -431.451 where: short stacking energy: -166.885 Base-Backbone interact. energy: -0.001 local terms energy: -156.096867 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -570.074379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.074379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.522311 (E_RNA) where: Base-Base interactions energy: -418.642 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.001 local terms energy: -151.878440 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -569.864434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.864434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.995646 (E_RNA) where: Base-Base interactions energy: -426.806 where: short stacking energy: -167.324 Base-Backbone interact. energy: -0.240 local terms energy: -142.949503 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -497.747795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.747795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.853035 (E_RNA) where: Base-Base interactions energy: -374.255 where: short stacking energy: -136.751 Base-Backbone interact. energy: 0.353 local terms energy: -124.951181 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -498.544118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.544118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.305960 (E_RNA) where: Base-Base interactions energy: -373.053 where: short stacking energy: -130.049 Base-Backbone interact. energy: -1.224 local terms energy: -125.028484 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -474.056710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.056710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.530411 (E_RNA) where: Base-Base interactions energy: -345.326 where: short stacking energy: -126.260 Base-Backbone interact. energy: 0.807 local terms energy: -133.011909 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -464.387257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.387257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.247181 (E_RNA) where: Base-Base interactions energy: -347.324 where: short stacking energy: -127.103 Base-Backbone interact. energy: 2.123 local terms energy: -123.046070 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -37.090 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: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -596.278854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.278854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.478798 (E_RNA) where: Base-Base interactions energy: -429.614 where: short stacking energy: -165.298 Base-Backbone interact. energy: -0.004 local terms energy: -167.203061 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -595.758571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.758571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.980620 (E_RNA) where: Base-Base interactions energy: -436.758 where: short stacking energy: -169.961 Base-Backbone interact. energy: -0.002 local terms energy: -160.333731 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -597.412908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.412908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.694809 (E_RNA) where: Base-Base interactions energy: -440.084 where: short stacking energy: -167.978 Base-Backbone interact. energy: -0.001 local terms energy: -157.609767 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -50.673 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: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -586.487422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.487422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.605710 (E_RNA) where: Base-Base interactions energy: -431.298 where: short stacking energy: -170.201 Base-Backbone interact. energy: -0.000 local terms energy: -155.307482 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -574.055643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.055643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.357142 (E_RNA) where: Base-Base interactions energy: -427.505 where: short stacking energy: -162.477 Base-Backbone interact. energy: -0.001 local terms energy: -146.851305 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -45.522 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: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -574.893669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.893669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.117340 (E_RNA) where: Base-Base interactions energy: -420.522 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.005 local terms energy: -154.590226 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -498.968971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.968971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.274415 (E_RNA) where: Base-Base interactions energy: -385.141 where: short stacking energy: -136.262 Base-Backbone interact. energy: -0.066 local terms energy: -115.067684 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -508.046061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.046061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.833430 (E_RNA) where: Base-Base interactions energy: -378.652 where: short stacking energy: -142.660 Base-Backbone interact. energy: 0.202 local terms energy: -130.382961 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -487.003629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.003629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.654565 (E_RNA) where: Base-Base interactions energy: -363.020 where: short stacking energy: -137.048 Base-Backbone interact. energy: 0.244 local terms energy: -125.879148 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 1.651 (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: 109 Temperature: 1.350000 Total energy: -489.338778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.338778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.357630 (E_RNA) where: Base-Base interactions energy: -375.751 where: short stacking energy: -140.354 Base-Backbone interact. energy: -0.150 local terms energy: -118.456747 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -598.337918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.337918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.495288 (E_RNA) where: Base-Base interactions energy: -431.364 where: short stacking energy: -169.232 Base-Backbone interact. energy: -0.003 local terms energy: -167.144261 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -588.774121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.774121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.232128 (E_RNA) where: Base-Base interactions energy: -432.391 where: short stacking energy: -163.254 Base-Backbone interact. energy: -0.001 local terms energy: -157.347767 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -579.050405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.050405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.220453 (E_RNA) where: Base-Base interactions energy: -431.060 where: short stacking energy: -161.055 Base-Backbone interact. energy: -0.124 local terms energy: -148.036596 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -580.695280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.695280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.123644 (E_RNA) where: Base-Base interactions energy: -422.672 where: short stacking energy: -164.074 Base-Backbone interact. energy: -0.001 local terms energy: -158.450345 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -585.703264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.703264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.883409 (E_RNA) where: Base-Base interactions energy: -429.874 where: short stacking energy: -167.272 Base-Backbone interact. energy: -0.002 local terms energy: -156.006978 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -563.934727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.934727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.417110 (E_RNA) where: Base-Base interactions energy: -411.498 where: short stacking energy: -158.742 Base-Backbone interact. energy: -0.003 local terms energy: -152.916136 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -49.944 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: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -516.853070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.853070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.372715 (E_RNA) where: Base-Base interactions energy: -381.525 where: short stacking energy: -137.212 Base-Backbone interact. energy: 3.347 local terms energy: -139.194172 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -500.551396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.551396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.895868 (E_RNA) where: Base-Base interactions energy: -371.515 where: short stacking energy: -137.380 Base-Backbone interact. energy: -0.157 local terms energy: -133.223091 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -35.567 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -495.609701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.609701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.052055 (E_RNA) where: Base-Base interactions energy: -378.638 where: short stacking energy: -130.504 Base-Backbone interact. energy: -0.685 local terms energy: -122.729110 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 6.442 (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: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -481.364934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.364934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.517443 (E_RNA) where: Base-Base interactions energy: -363.910 where: short stacking energy: -131.576 Base-Backbone interact. energy: -0.893 local terms energy: -117.714510 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -37.931 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: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -597.745638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.745638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.848314 (E_RNA) where: Base-Base interactions energy: -433.361 where: short stacking energy: -164.322 Base-Backbone interact. energy: -0.016 local terms energy: -164.611903 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -589.718725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.718725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.902504 (E_RNA) where: Base-Base interactions energy: -430.720 where: short stacking energy: -165.811 Base-Backbone interact. energy: -0.002 local terms energy: -159.180443 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -589.960737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.960737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.143592 (E_RNA) where: Base-Base interactions energy: -426.901 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.001 local terms energy: -163.240918 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -589.221073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.221073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.335304 (E_RNA) where: Base-Base interactions energy: -428.721 where: short stacking energy: -171.801 Base-Backbone interact. energy: -0.050 local terms energy: -160.563801 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -53.373 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -572.226185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.226185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.125072 (E_RNA) where: Base-Base interactions energy: -425.104 where: short stacking energy: -169.177 Base-Backbone interact. energy: -0.145 local terms energy: -147.875920 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -521.988645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.988645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.770831 (E_RNA) where: Base-Base interactions energy: -382.564 where: short stacking energy: -147.332 Base-Backbone interact. energy: -0.892 local terms energy: -140.314080 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -546.720818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.720818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.024377 (E_RNA) where: Base-Base interactions energy: -402.010 where: short stacking energy: -153.569 Base-Backbone interact. energy: 0.161 local terms energy: -145.175324 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -44.055 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: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -497.086602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.086602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.064329 (E_RNA) where: Base-Base interactions energy: -370.958 where: short stacking energy: -142.336 Base-Backbone interact. energy: -0.132 local terms energy: -127.973561 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -482.796139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.796139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.474644 (E_RNA) where: Base-Base interactions energy: -346.588 where: short stacking energy: -124.816 Base-Backbone interact. energy: -0.447 local terms energy: -139.439963 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 3.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -493.097804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.097804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.702450 (E_RNA) where: Base-Base interactions energy: -368.409 where: short stacking energy: -133.032 Base-Backbone interact. energy: -0.397 local terms energy: -124.896825 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -596.684151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.684151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.045909 (E_RNA) where: Base-Base interactions energy: -437.508 where: short stacking energy: -170.654 Base-Backbone interact. energy: -0.001 local terms energy: -159.537392 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -49.656 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: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -590.396588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.396588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.843532 (E_RNA) where: Base-Base interactions energy: -430.319 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.014 local terms energy: -161.798675 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -584.637292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.637292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.097881 (E_RNA) where: Base-Base interactions energy: -426.883 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.004 local terms energy: -158.210969 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -48.807 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: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -582.240537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.240537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.695151 (E_RNA) where: Base-Base interactions energy: -433.047 where: short stacking energy: -164.187 Base-Backbone interact. energy: -0.075 local terms energy: -149.573330 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -49.566 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: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -530.721427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.721427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.497155 (E_RNA) where: Base-Base interactions energy: -391.253 where: short stacking energy: -145.304 Base-Backbone interact. energy: -0.270 local terms energy: -139.973375 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -39.807 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: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -569.729262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.729262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.847025 (E_RNA) where: Base-Base interactions energy: -430.222 where: short stacking energy: -163.132 Base-Backbone interact. energy: 2.921 local terms energy: -142.546457 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -47.923 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: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -548.171156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.171156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.622834 (E_RNA) where: Base-Base interactions energy: -408.886 where: short stacking energy: -156.869 Base-Backbone interact. energy: -0.288 local terms energy: -139.448345 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -47.117 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: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -501.779548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.779548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.148556 (E_RNA) where: Base-Base interactions energy: -378.451 where: short stacking energy: -135.396 Base-Backbone interact. energy: 0.127 local terms energy: -123.825058 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -12.429 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -492.762649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.762649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.236892 (E_RNA) where: Base-Base interactions energy: -366.236 where: short stacking energy: -137.533 Base-Backbone interact. energy: -0.961 local terms energy: -128.039549 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -483.552818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.552818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.758341 (E_RNA) where: Base-Base interactions energy: -358.884 where: short stacking energy: -133.076 Base-Backbone interact. energy: -0.632 local terms energy: -125.242443 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -587.686429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.686429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.092784 (E_RNA) where: Base-Base interactions energy: -430.854 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.005 local terms energy: -157.233759 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -594.979844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.979844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.215931 (E_RNA) where: Base-Base interactions energy: -430.914 where: short stacking energy: -164.269 Base-Backbone interact. energy: -0.007 local terms energy: -164.293994 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -51.605 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -584.536174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.536174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.835219 (E_RNA) where: Base-Base interactions energy: -433.427 where: short stacking energy: -167.407 Base-Backbone interact. energy: -0.003 local terms energy: -151.404811 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -49.069 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: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -524.687007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.687007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.050967 (E_RNA) where: Base-Base interactions energy: -385.878 where: short stacking energy: -136.422 Base-Backbone interact. energy: -0.348 local terms energy: -139.824506 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -576.586530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.586530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.015036 (E_RNA) where: Base-Base interactions energy: -423.345 where: short stacking energy: -160.884 Base-Backbone interact. energy: -0.587 local terms energy: -155.072165 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.989 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -560.694271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.694271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.184280 (E_RNA) where: Base-Base interactions energy: -410.993 where: short stacking energy: -156.380 Base-Backbone interact. energy: -0.088 local terms energy: -150.103917 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -49.391 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: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -568.404749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.404749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.542046 (E_RNA) where: Base-Base interactions energy: -423.910 where: short stacking energy: -162.220 Base-Backbone interact. energy: -0.000 local terms energy: -144.631442 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -47.500 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: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -508.044457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.044457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.162497 (E_RNA) where: Base-Base interactions energy: -375.195 where: short stacking energy: -136.244 Base-Backbone interact. energy: -0.153 local terms energy: -133.814685 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -477.070168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.070168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.743336 (E_RNA) where: Base-Base interactions energy: -348.093 where: short stacking energy: -123.207 Base-Backbone interact. energy: -0.209 local terms energy: -130.442232 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -474.955448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.955448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.112936 (E_RNA) where: Base-Base interactions energy: -357.746 where: short stacking energy: -132.287 Base-Backbone interact. energy: 1.480 local terms energy: -120.847517 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -33.139 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -598.447292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.447292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.577211 (E_RNA) where: Base-Base interactions energy: -433.177 where: short stacking energy: -167.640 Base-Backbone interact. energy: -0.012 local terms energy: -165.388070 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -581.474741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.474741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.546449 (E_RNA) where: Base-Base interactions energy: -421.442 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.790 local terms energy: -159.684654 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -586.926171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.926171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.009852 (E_RNA) where: Base-Base interactions energy: -426.005 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.033 local terms energy: -160.972156 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -49.002 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: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -530.158835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.158835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.581296 (E_RNA) where: Base-Base interactions energy: -386.867 where: short stacking energy: -140.918 Base-Backbone interact. energy: -0.103 local terms energy: -143.611430 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -34.493 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: 114 Temperature: 1.100000 Total energy: -540.865958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.865958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.026183 (E_RNA) where: Base-Base interactions energy: -399.956 where: short stacking energy: -147.075 Base-Backbone interact. energy: -0.007 local terms energy: -141.063826 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -566.945032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.945032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.415072 (E_RNA) where: Base-Base interactions energy: -426.616 where: short stacking energy: -159.794 Base-Backbone interact. energy: -0.012 local terms energy: -140.786375 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -561.662956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.662956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.829855 (E_RNA) where: Base-Base interactions energy: -416.509 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.002 local terms energy: -145.529240 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -518.526611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.526611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.095844 (E_RNA) where: Base-Base interactions energy: -389.063 where: short stacking energy: -145.300 Base-Backbone interact. energy: 0.392 local terms energy: -130.424454 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -38.935 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: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -508.829553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.829553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.829824 (E_RNA) where: Base-Base interactions energy: -371.879 where: short stacking energy: -140.362 Base-Backbone interact. energy: 1.211 local terms energy: -139.162434 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -39.367 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -491.620659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.620659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.517762 (E_RNA) where: Base-Base interactions energy: -364.256 where: short stacking energy: -126.574 Base-Backbone interact. energy: 4.513 local terms energy: -132.774984 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -600.545726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.545726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.898205 (E_RNA) where: Base-Base interactions energy: -437.087 where: short stacking energy: -168.249 Base-Backbone interact. energy: -0.158 local terms energy: -163.653155 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -583.514332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.514332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.548999 (E_RNA) where: Base-Base interactions energy: -432.555 where: short stacking energy: -161.104 Base-Backbone interact. energy: -0.008 local terms energy: -151.209635 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -592.765450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.765450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.017051 (E_RNA) where: Base-Base interactions energy: -436.430 where: short stacking energy: -169.251 Base-Backbone interact. energy: -0.178 local terms energy: -156.815146 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -549.321214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.321214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.685468 (E_RNA) where: Base-Base interactions energy: -407.965 where: short stacking energy: -154.978 Base-Backbone interact. energy: -0.112 local terms energy: -141.608617 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -47.404 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: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -532.584075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.584075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.081078 (E_RNA) where: Base-Base interactions energy: -407.528 where: short stacking energy: -151.141 Base-Backbone interact. energy: 0.191 local terms energy: -125.743905 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -35.858 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -560.534430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.534430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.142597 (E_RNA) where: Base-Base interactions energy: -413.971 where: short stacking energy: -161.442 Base-Backbone interact. energy: -0.100 local terms energy: -147.071607 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -46.780 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: 115 Temperature: 1.200000 Total energy: -566.785532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.785532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.293915 (E_RNA) where: Base-Base interactions energy: -412.933 where: short stacking energy: -158.701 Base-Backbone interact. energy: 0.089 local terms energy: -154.450000 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -509.890980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.890980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.213526 (E_RNA) where: Base-Base interactions energy: -377.372 where: short stacking energy: -137.995 Base-Backbone interact. energy: 0.109 local terms energy: -133.950599 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -486.444079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.444079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.877667 (E_RNA) where: Base-Base interactions energy: -370.474 where: short stacking energy: -135.728 Base-Backbone interact. energy: 2.110 local terms energy: -118.513403 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -468.047328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.047328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.933979 (E_RNA) where: Base-Base interactions energy: -355.864 where: short stacking energy: -126.937 Base-Backbone interact. energy: 1.600 local terms energy: -116.670330 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -7.971 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -32.618 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -600.688454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.688454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.909119 (E_RNA) where: Base-Base interactions energy: -437.375 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.009 local terms energy: -163.524487 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -49.694 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: 116 Temperature: 0.950000 Total energy: -582.966891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.966891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.083706 (E_RNA) where: Base-Base interactions energy: -425.681 where: short stacking energy: -159.352 Base-Backbone interact. energy: -0.004 local terms energy: -157.925448 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -568.325941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.325941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.486576 (E_RNA) where: Base-Base interactions energy: -418.568 where: short stacking energy: -162.226 Base-Backbone interact. energy: -0.195 local terms energy: -149.723261 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -47.120 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: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -585.548728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.548728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.976316 (E_RNA) where: Base-Base interactions energy: -429.814 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.055 local terms energy: -156.106854 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -529.890839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.890839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.990448 (E_RNA) where: Base-Base interactions energy: -401.148 where: short stacking energy: -141.435 Base-Backbone interact. energy: 2.451 local terms energy: -131.293127 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -38.672 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: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -570.819145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.819145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.004508 (E_RNA) where: Base-Base interactions energy: -419.509 where: short stacking energy: -161.637 Base-Backbone interact. energy: -0.212 local terms energy: -151.283419 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -573.687907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.687907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.161908 (E_RNA) where: Base-Base interactions energy: -417.380 where: short stacking energy: -164.523 Base-Backbone interact. energy: -0.003 local terms energy: -156.778269 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -509.375125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.375125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.508809 (E_RNA) where: Base-Base interactions energy: -387.000 where: short stacking energy: -146.099 Base-Backbone interact. energy: 0.562 local terms energy: -124.071242 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -491.381143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.381143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.902467 (E_RNA) where: Base-Base interactions energy: -356.548 where: short stacking energy: -130.741 Base-Backbone interact. energy: 0.410 local terms energy: -136.764899 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 1.521 (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: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -482.813909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.813909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.473624 (E_RNA) where: Base-Base interactions energy: -355.904 where: short stacking energy: -122.069 Base-Backbone interact. energy: -1.382 local terms energy: -128.187656 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -600.036228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.036228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.214695 (E_RNA) where: Base-Base interactions energy: -439.860 where: short stacking energy: -167.537 Base-Backbone interact. energy: -0.001 local terms energy: -160.354018 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -590.291583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.291583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.660811 (E_RNA) where: Base-Base interactions energy: -427.599 where: short stacking energy: -164.281 Base-Backbone interact. energy: -0.016 local terms energy: -164.614713 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.369 (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: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -577.906736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.906736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.975202 (E_RNA) where: Base-Base interactions energy: -424.176 where: short stacking energy: -163.028 Base-Backbone interact. energy: -0.002 local terms energy: -153.796513 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -48.160 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: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -583.711080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.711080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.350780 (E_RNA) where: Base-Base interactions energy: -422.661 where: short stacking energy: -160.696 Base-Backbone interact. energy: -0.003 local terms energy: -161.686389 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -536.688880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.688880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.276372 (E_RNA) where: Base-Base interactions energy: -383.809 where: short stacking energy: -141.793 Base-Backbone interact. energy: -0.312 local terms energy: -153.155234 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -569.579651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.579651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.880249 (E_RNA) where: Base-Base interactions energy: -420.859 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.001 local terms energy: -149.523026 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -568.102636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.102636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.312994 (E_RNA) where: Base-Base interactions energy: -410.316 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.122 local terms energy: -157.875141 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -497.823503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.823503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.331225 (E_RNA) where: Base-Base interactions energy: -364.734 where: short stacking energy: -132.430 Base-Backbone interact. energy: -0.351 local terms energy: -133.245574 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -501.473568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.473568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.874278 (E_RNA) where: Base-Base interactions energy: -356.840 where: short stacking energy: -131.457 Base-Backbone interact. energy: -0.621 local terms energy: -144.413099 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -39.937 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: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -484.377769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.377769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.584257 (E_RNA) where: Base-Base interactions energy: -365.521 where: short stacking energy: -136.899 Base-Backbone interact. energy: 0.196 local terms energy: -120.259231 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -601.791452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.791452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.379418 (E_RNA) where: Base-Base interactions energy: -434.820 where: short stacking energy: -171.287 Base-Backbone interact. energy: -0.001 local terms energy: -167.558449 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -50.407 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: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -594.159024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.159024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.419027 (E_RNA) where: Base-Base interactions energy: -442.147 where: short stacking energy: -168.907 Base-Backbone interact. energy: -0.000 local terms energy: -154.010533 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.739 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -592.442615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.442615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.592508 (E_RNA) where: Base-Base interactions energy: -440.670 where: short stacking energy: -167.666 Base-Backbone interact. energy: -0.002 local terms energy: -152.003332 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -565.842018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.842018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.351711 (E_RNA) where: Base-Base interactions energy: -410.861 where: short stacking energy: -155.657 Base-Backbone interact. energy: -0.241 local terms energy: -155.249078 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -569.364335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.364335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.836304 (E_RNA) where: Base-Base interactions energy: -418.407 where: short stacking energy: -163.876 Base-Backbone interact. energy: -0.283 local terms energy: -151.146156 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -507.512534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.512534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.906772 (E_RNA) where: Base-Base interactions energy: -373.760 where: short stacking energy: -135.579 Base-Backbone interact. energy: -0.257 local terms energy: -133.889201 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -37.358 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: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -567.484157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.484157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.846094 (E_RNA) where: Base-Base interactions energy: -415.018 where: short stacking energy: -156.859 Base-Backbone interact. energy: -0.129 local terms energy: -152.699127 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -51.542 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: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -503.857156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.857156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.415633 (E_RNA) where: Base-Base interactions energy: -380.028 where: short stacking energy: -140.367 Base-Backbone interact. energy: -0.918 local terms energy: -123.469028 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -524.370712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.370712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.054007 (E_RNA) where: Base-Base interactions energy: -386.720 where: short stacking energy: -142.412 Base-Backbone interact. energy: 0.193 local terms energy: -138.527821 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -485.441596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.441596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.516325 (E_RNA) where: Base-Base interactions energy: -354.816 where: short stacking energy: -132.613 Base-Backbone interact. energy: 0.970 local terms energy: -136.669942 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 5.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -603.611974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.611974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.977626 (E_RNA) where: Base-Base interactions energy: -434.068 where: short stacking energy: -168.387 Base-Backbone interact. energy: -0.401 local terms energy: -169.508720 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -50.310 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: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -588.797932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.797932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.364709 (E_RNA) where: Base-Base interactions energy: -429.891 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.001 local terms energy: -161.094113 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.622 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -583.207478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.207478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.388185 (E_RNA) where: Base-Base interactions energy: -432.049 where: short stacking energy: -169.082 Base-Backbone interact. energy: -0.123 local terms energy: -151.600054 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -575.022363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.022363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.359421 (E_RNA) where: Base-Base interactions energy: -437.431 where: short stacking energy: -165.510 Base-Backbone interact. energy: 0.556 local terms energy: -138.484817 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -581.909104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.909104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.019552 (E_RNA) where: Base-Base interactions energy: -424.721 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.005 local terms energy: -157.294209 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -51.405 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: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -582.287845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.287845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.860303 (E_RNA) where: Base-Base interactions energy: -423.042 where: short stacking energy: -163.613 Base-Backbone interact. energy: 0.276 local terms energy: -160.093959 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -495.189374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.189374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.142831 (E_RNA) where: Base-Base interactions energy: -373.253 where: short stacking energy: -140.553 Base-Backbone interact. energy: 2.954 local terms energy: -127.843178 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -516.921552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.921552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.061924 (E_RNA) where: Base-Base interactions energy: -374.569 where: short stacking energy: -140.832 Base-Backbone interact. energy: 1.957 local terms energy: -145.449882 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 1.140 (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: 119 Temperature: 1.300000 Total energy: -495.871894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.871894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.464769 (E_RNA) where: Base-Base interactions energy: -362.222 where: short stacking energy: -134.805 Base-Backbone interact. energy: 3.894 local terms energy: -141.136368 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -39.221 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: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -480.543210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.543210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.291826 (E_RNA) where: Base-Base interactions energy: -348.090 where: short stacking energy: -132.595 Base-Backbone interact. energy: -0.626 local terms energy: -135.914706 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -602.159506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.159506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.360110 (E_RNA) where: Base-Base interactions energy: -436.629 where: short stacking energy: -169.202 Base-Backbone interact. energy: -0.042 local terms energy: -165.689096 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -52.123 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: 120 Temperature: 0.950000 Total energy: -598.441679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.441679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.943979 (E_RNA) where: Base-Base interactions energy: -433.561 where: short stacking energy: -167.855 Base-Backbone interact. energy: -0.000 local terms energy: -165.888070 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -582.424084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.424084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.567527 (E_RNA) where: Base-Base interactions energy: -432.019 where: short stacking energy: -165.090 Base-Backbone interact. energy: -0.002 local terms energy: -152.503944 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.957 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -571.793412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.793412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.996106 (E_RNA) where: Base-Base interactions energy: -419.967 where: short stacking energy: -159.555 Base-Backbone interact. energy: -0.047 local terms energy: -151.981214 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -44.614 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: 120 Temperature: 1.100000 Total energy: -574.102588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.102588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.772762 (E_RNA) where: Base-Base interactions energy: -425.456 where: short stacking energy: -165.053 Base-Backbone interact. energy: -0.240 local terms energy: -149.076605 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -567.055439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.055439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.803227 (E_RNA) where: Base-Base interactions energy: -423.239 where: short stacking energy: -160.994 Base-Backbone interact. energy: -0.002 local terms energy: -145.484926 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -510.347779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.347779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.569613 (E_RNA) where: Base-Base interactions energy: -373.860 where: short stacking energy: -144.086 Base-Backbone interact. energy: 0.406 local terms energy: -138.115325 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -519.415779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.415779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.060492 (E_RNA) where: Base-Base interactions energy: -382.682 where: short stacking energy: -141.629 Base-Backbone interact. energy: -0.453 local terms energy: -136.924968 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -41.122 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: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -500.198598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.198598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.758369 (E_RNA) where: Base-Base interactions energy: -378.183 where: short stacking energy: -138.997 Base-Backbone interact. energy: -0.812 local terms energy: -123.867785 where: bonds (distance) C4'-P energy: -12.075 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 2.560 (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: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -465.663822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.663822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.676238 (E_RNA) where: Base-Base interactions energy: -346.922 where: short stacking energy: -131.391 Base-Backbone interact. energy: 0.193 local terms energy: -120.947368 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -612.190577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.190577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.336969 (E_RNA) where: Base-Base interactions energy: -443.731 where: short stacking energy: -170.652 Base-Backbone interact. energy: -0.001 local terms energy: -168.605072 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -51.083 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: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -595.979120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.979120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.620186 (E_RNA) where: Base-Base interactions energy: -435.653 where: short stacking energy: -168.520 Base-Backbone interact. energy: -0.003 local terms energy: -160.963913 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -50.125 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: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -585.652390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.652390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.824774 (E_RNA) where: Base-Base interactions energy: -428.213 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.046 local terms energy: -158.224215 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -583.943548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.943548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.054925 (E_RNA) where: Base-Base interactions energy: -423.663 where: short stacking energy: -166.362 Base-Backbone interact. energy: -0.001 local terms energy: -160.391531 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -51.828 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: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -569.790239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.790239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.155249 (E_RNA) where: Base-Base interactions energy: -415.470 where: short stacking energy: -157.585 Base-Backbone interact. energy: -0.218 local terms energy: -154.467109 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -570.017493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.017493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.639011 (E_RNA) where: Base-Base interactions energy: -416.120 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.008 local terms energy: -154.511184 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -513.175799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.175799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.301663 (E_RNA) where: Base-Base interactions energy: -371.736 where: short stacking energy: -144.086 Base-Backbone interact. energy: -0.678 local terms energy: -142.887367 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -518.344294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.344294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.487832 (E_RNA) where: Base-Base interactions energy: -383.230 where: short stacking energy: -145.560 Base-Backbone interact. energy: 0.190 local terms energy: -136.447077 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -479.957559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.957559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.367295 (E_RNA) where: Base-Base interactions energy: -360.833 where: short stacking energy: -143.312 Base-Backbone interact. energy: 3.968 local terms energy: -125.502155 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -441.836213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.836213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.207213 (E_RNA) where: Base-Base interactions energy: -333.066 where: short stacking energy: -118.064 Base-Backbone interact. energy: 1.311 local terms energy: -111.452544 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -607.333951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.333951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.468059 (E_RNA) where: Base-Base interactions energy: -439.726 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.001 local terms energy: -167.740674 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -51.367 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: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -603.100327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.100327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.392068 (E_RNA) where: Base-Base interactions energy: -434.569 where: short stacking energy: -170.414 Base-Backbone interact. energy: -0.041 local terms energy: -168.782258 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -586.997654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.997654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.580060 (E_RNA) where: Base-Base interactions energy: -427.358 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.001 local terms energy: -160.221046 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -585.116703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.116703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.267197 (E_RNA) where: Base-Base interactions energy: -425.325 where: short stacking energy: -172.147 Base-Backbone interact. energy: -0.001 local terms energy: -160.215449 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -586.053945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.053945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.429324 (E_RNA) where: Base-Base interactions energy: -432.196 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.204 local terms energy: -154.982680 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -564.509010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.509010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.032496 (E_RNA) where: Base-Base interactions energy: -410.858 where: short stacking energy: -155.089 Base-Backbone interact. energy: -0.004 local terms energy: -154.170240 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -49.051 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: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -495.195382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.195382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.452916 (E_RNA) where: Base-Base interactions energy: -368.397 where: short stacking energy: -139.692 Base-Backbone interact. energy: 0.045 local terms energy: -128.100531 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -36.727 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -499.951119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.951119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.473170 (E_RNA) where: Base-Base interactions energy: -365.726 where: short stacking energy: -137.339 Base-Backbone interact. energy: 0.858 local terms energy: -136.604864 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 1.522 (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: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -478.229145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.229145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.919604 (E_RNA) where: Base-Base interactions energy: -356.054 where: short stacking energy: -129.013 Base-Backbone interact. energy: 0.234 local terms energy: -125.100379 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -434.992045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.992045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.186554 (E_RNA) where: Base-Base interactions energy: -330.128 where: short stacking energy: -120.003 Base-Backbone interact. energy: 4.990 local terms energy: -113.048788 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -33.589 Dist. restrs. and SS energy: 3.195 (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: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -602.499910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.499910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.576122 (E_RNA) where: Base-Base interactions energy: -437.215 where: short stacking energy: -166.357 Base-Backbone interact. energy: -0.002 local terms energy: -165.446101 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -594.643451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.643451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.793108 (E_RNA) where: Base-Base interactions energy: -432.079 where: short stacking energy: -167.682 Base-Backbone interact. energy: -0.070 local terms energy: -162.644857 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -596.363721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.363721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.565738 (E_RNA) where: Base-Base interactions energy: -435.051 where: short stacking energy: -170.859 Base-Backbone interact. energy: -0.001 local terms energy: -161.513718 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -51.179 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: 123 Temperature: 1.050000 Total energy: -591.493436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.493436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.050951 (E_RNA) where: Base-Base interactions energy: -424.826 where: short stacking energy: -168.394 Base-Backbone interact. energy: -0.001 local terms energy: -167.223541 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -572.255619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.255619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.454813 (E_RNA) where: Base-Base interactions energy: -425.844 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.124 local terms energy: -146.486348 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -547.370112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.370112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.764572 (E_RNA) where: Base-Base interactions energy: -416.147 where: short stacking energy: -161.007 Base-Backbone interact. energy: -0.018 local terms energy: -131.600004 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -46.414 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: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -513.937142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.937142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.365724 (E_RNA) where: Base-Base interactions energy: -385.906 where: short stacking energy: -142.404 Base-Backbone interact. energy: -0.507 local terms energy: -127.952756 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -496.197474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.197474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.422910 (E_RNA) where: Base-Base interactions energy: -367.947 where: short stacking energy: -132.613 Base-Backbone interact. energy: 1.005 local terms energy: -131.480845 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -505.679010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.679010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.463656 (E_RNA) where: Base-Base interactions energy: -378.771 where: short stacking energy: -144.306 Base-Backbone interact. energy: 0.731 local terms energy: -128.833546 where: bonds (distance) C4'-P energy: -11.715 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -466.944558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.944558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.105697 (E_RNA) where: Base-Base interactions energy: -345.659 where: short stacking energy: -121.926 Base-Backbone interact. energy: 0.114 local terms energy: -122.560709 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -601.473735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.473735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.697211 (E_RNA) where: Base-Base interactions energy: -442.044 where: short stacking energy: -171.461 Base-Backbone interact. energy: -0.001 local terms energy: -159.652055 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -590.650033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.650033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.051912 (E_RNA) where: Base-Base interactions energy: -429.423 where: short stacking energy: -166.766 Base-Backbone interact. energy: -0.006 local terms energy: -162.131954 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -593.276902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.276902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.356699 (E_RNA) where: Base-Base interactions energy: -439.032 where: short stacking energy: -168.956 Base-Backbone interact. energy: -0.001 local terms energy: -154.552220 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -590.687223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.687223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.868500 (E_RNA) where: Base-Base interactions energy: -433.732 where: short stacking energy: -167.341 Base-Backbone interact. energy: -0.004 local terms energy: -157.131946 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -576.574025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.574025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.895099 (E_RNA) where: Base-Base interactions energy: -430.640 where: short stacking energy: -163.693 Base-Backbone interact. energy: -0.001 local terms energy: -146.254524 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -556.980899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.980899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.225282 (E_RNA) where: Base-Base interactions energy: -411.710 where: short stacking energy: -151.878 Base-Backbone interact. energy: -0.002 local terms energy: -145.513158 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -47.844 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: 124 Temperature: 1.200000 Total energy: -501.954324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.954324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.499636 (E_RNA) where: Base-Base interactions energy: -364.597 where: short stacking energy: -134.922 Base-Backbone interact. energy: 0.157 local terms energy: -139.059366 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -482.830031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.830031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.170005 (E_RNA) where: Base-Base interactions energy: -363.231 where: short stacking energy: -128.959 Base-Backbone interact. energy: -0.027 local terms energy: -125.912086 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -35.185 Dist. restrs. and SS energy: 6.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -480.195529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.195529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.469184 (E_RNA) where: Base-Base interactions energy: -355.450 where: short stacking energy: -133.883 Base-Backbone interact. energy: -0.264 local terms energy: -125.755356 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -33.571 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: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -500.397606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.397606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.813621 (E_RNA) where: Base-Base interactions energy: -374.438 where: short stacking energy: -143.987 Base-Backbone interact. energy: -0.220 local terms energy: -130.824679 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -609.680168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.680168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.770951 (E_RNA) where: Base-Base interactions energy: -444.539 where: short stacking energy: -171.381 Base-Backbone interact. energy: -0.001 local terms energy: -165.230498 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -52.187 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -600.092906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.092906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.271488 (E_RNA) where: Base-Base interactions energy: -433.694 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.490 local terms energy: -166.087989 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -49.959 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: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -585.728135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.728135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.315503 (E_RNA) where: Base-Base interactions energy: -440.029 where: short stacking energy: -173.091 Base-Backbone interact. energy: -0.001 local terms energy: -146.285950 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -591.717232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.717232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.772465 (E_RNA) where: Base-Base interactions energy: -429.285 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.001 local terms energy: -163.175290 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -580.658740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.658740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.078287 (E_RNA) where: Base-Base interactions energy: -431.702 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.000 local terms energy: -149.376294 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -49.216 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: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -569.224814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.224814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.491119 (E_RNA) where: Base-Base interactions energy: -420.208 where: short stacking energy: -161.105 Base-Backbone interact. energy: -0.001 local terms energy: -149.282325 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -522.458613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.458613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.585795 (E_RNA) where: Base-Base interactions energy: -382.123 where: short stacking energy: -146.950 Base-Backbone interact. energy: 0.348 local terms energy: -143.810067 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 3.127 (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: 125 Temperature: 1.250000 Total energy: -493.424381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.424381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.512918 (E_RNA) where: Base-Base interactions energy: -361.679 where: short stacking energy: -139.037 Base-Backbone interact. energy: -0.266 local terms energy: -132.567156 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -475.193931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.193931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.685403 (E_RNA) where: Base-Base interactions energy: -349.194 where: short stacking energy: -125.842 Base-Backbone interact. energy: 0.096 local terms energy: -127.587177 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -38.727 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: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -481.076496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.076496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.136197 (E_RNA) where: Base-Base interactions energy: -349.386 where: short stacking energy: -122.744 Base-Backbone interact. energy: -1.170 local terms energy: -132.580365 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -38.673 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: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -614.971765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.971765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.256859 (E_RNA) where: Base-Base interactions energy: -442.956 where: short stacking energy: -170.168 Base-Backbone interact. energy: -0.000 local terms energy: -172.300632 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -51.592 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: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -594.976439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.976439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.469635 (E_RNA) where: Base-Base interactions energy: -428.751 where: short stacking energy: -168.205 Base-Backbone interact. energy: -0.238 local terms energy: -166.480123 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -587.189431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.189431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.465790 (E_RNA) where: Base-Base interactions energy: -423.413 where: short stacking energy: -163.821 Base-Backbone interact. energy: -0.002 local terms energy: -164.183547 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -594.088889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.088889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.405560 (E_RNA) where: Base-Base interactions energy: -429.361 where: short stacking energy: -166.258 Base-Backbone interact. energy: -0.219 local terms energy: -164.826175 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -50.886 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: 126 Temperature: 1.100000 Total energy: -574.058524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.058524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.313627 (E_RNA) where: Base-Base interactions energy: -418.294 where: short stacking energy: -158.882 Base-Backbone interact. energy: -0.001 local terms energy: -156.018608 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -567.568734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.568734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.920206 (E_RNA) where: Base-Base interactions energy: -418.481 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.001 local terms energy: -149.438131 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -47.829 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: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -531.078479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.078479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.889259 (E_RNA) where: Base-Base interactions energy: -382.520 where: short stacking energy: -145.718 Base-Backbone interact. energy: 0.889 local terms energy: -150.259130 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -504.766260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.766260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.785943 (E_RNA) where: Base-Base interactions energy: -375.793 where: short stacking energy: -138.328 Base-Backbone interact. energy: -0.122 local terms energy: -130.870077 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -501.885344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.885344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.872257 (E_RNA) where: Base-Base interactions energy: -376.119 where: short stacking energy: -141.273 Base-Backbone interact. energy: 1.889 local terms energy: -129.918694 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -471.656618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.656618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.219018 (E_RNA) where: Base-Base interactions energy: -350.749 where: short stacking energy: -122.441 Base-Backbone interact. energy: -0.316 local terms energy: -122.154465 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -35.086 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: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -604.603805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.603805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.795096 (E_RNA) where: Base-Base interactions energy: -440.329 where: short stacking energy: -172.265 Base-Backbone interact. energy: -0.002 local terms energy: -164.464838 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -597.733570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.733570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.994371 (E_RNA) where: Base-Base interactions energy: -425.632 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.000 local terms energy: -172.362070 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -586.349565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.349565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.825202 (E_RNA) where: Base-Base interactions energy: -432.110 where: short stacking energy: -170.750 Base-Backbone interact. energy: -0.051 local terms energy: -154.664979 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -49.722 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: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -595.970469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.970469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.300955 (E_RNA) where: Base-Base interactions energy: -433.719 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.002 local terms energy: -162.580503 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -51.153 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: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -570.170032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.170032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.356051 (E_RNA) where: Base-Base interactions energy: -421.369 where: short stacking energy: -159.389 Base-Backbone interact. energy: -0.026 local terms energy: -148.960925 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -568.906878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.906878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.127846 (E_RNA) where: Base-Base interactions energy: -417.501 where: short stacking energy: -160.382 Base-Backbone interact. energy: -0.005 local terms energy: -151.622454 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -50.867 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: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -520.081662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.081662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.713822 (E_RNA) where: Base-Base interactions energy: -382.059 where: short stacking energy: -151.087 Base-Backbone interact. energy: -1.000 local terms energy: -137.655274 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -39.654 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: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -489.394121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.394121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.775157 (E_RNA) where: Base-Base interactions energy: -366.605 where: short stacking energy: -139.184 Base-Backbone interact. energy: 7.178 local terms energy: -136.348063 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 6.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -537.422768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.422768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.684285 (E_RNA) where: Base-Base interactions energy: -405.065 where: short stacking energy: -157.536 Base-Backbone interact. energy: -0.292 local terms energy: -132.326739 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -455.299739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.299739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.717361 (E_RNA) where: Base-Base interactions energy: -334.530 where: short stacking energy: -126.193 Base-Backbone interact. energy: 0.512 local terms energy: -122.699497 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -605.047202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.047202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.373887 (E_RNA) where: Base-Base interactions energy: -435.773 where: short stacking energy: -170.245 Base-Backbone interact. energy: -0.001 local terms energy: -169.600407 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -51.954 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: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -604.100887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.100887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.201258 (E_RNA) where: Base-Base interactions energy: -437.265 where: short stacking energy: -172.437 Base-Backbone interact. energy: -0.000 local terms energy: -166.936443 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -50.953 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: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -589.824027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.824027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.023286 (E_RNA) where: Base-Base interactions energy: -420.421 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.002 local terms energy: -169.600062 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -50.841 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: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -577.528226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.528226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.849753 (E_RNA) where: Base-Base interactions energy: -407.998 where: short stacking energy: -156.168 Base-Backbone interact. energy: -0.002 local terms energy: -169.849584 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -585.127662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.127662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.304308 (E_RNA) where: Base-Base interactions energy: -427.024 where: short stacking energy: -164.605 Base-Backbone interact. energy: -0.135 local terms energy: -158.145307 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -559.412902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.412902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.718231 (E_RNA) where: Base-Base interactions energy: -416.298 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.002 local terms energy: -143.418887 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -49.369 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: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -514.398769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.398769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.771344 (E_RNA) where: Base-Base interactions energy: -378.262 where: short stacking energy: -142.057 Base-Backbone interact. energy: 0.122 local terms energy: -136.631816 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -500.693787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.693787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.241258 (E_RNA) where: Base-Base interactions energy: -370.552 where: short stacking energy: -140.226 Base-Backbone interact. energy: 0.005 local terms energy: -131.693882 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -539.068300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.068300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.335075 (E_RNA) where: Base-Base interactions energy: -408.160 where: short stacking energy: -161.177 Base-Backbone interact. energy: -0.002 local terms energy: -133.982874 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.809 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -462.824421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.824421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.125439 (E_RNA) where: Base-Base interactions energy: -341.720 where: short stacking energy: -124.066 Base-Backbone interact. energy: 8.728 local terms energy: -136.133934 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -608.152078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.152078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.400099 (E_RNA) where: Base-Base interactions energy: -432.885 where: short stacking energy: -166.597 Base-Backbone interact. energy: -0.000 local terms energy: -175.514745 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -52.456 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -606.122879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.122879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.292767 (E_RNA) where: Base-Base interactions energy: -440.354 where: short stacking energy: -167.486 Base-Backbone interact. energy: -0.001 local terms energy: -165.938325 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -602.524146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.524146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.617331 (E_RNA) where: Base-Base interactions energy: -443.351 where: short stacking energy: -172.973 Base-Backbone interact. energy: -0.002 local terms energy: -159.264597 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -49.088 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: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -585.811638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.811638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.853749 (E_RNA) where: Base-Base interactions energy: -431.854 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.013 local terms energy: -153.987207 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -585.846503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.846503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.209985 (E_RNA) where: Base-Base interactions energy: -422.928 where: short stacking energy: -168.478 Base-Backbone interact. energy: -0.001 local terms energy: -163.281728 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -559.130443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.130443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.464169 (E_RNA) where: Base-Base interactions energy: -410.208 where: short stacking energy: -154.779 Base-Backbone interact. energy: -0.002 local terms energy: -149.489385 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -503.537285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.537285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.802822 (E_RNA) where: Base-Base interactions energy: -370.355 where: short stacking energy: -132.010 Base-Backbone interact. energy: 0.440 local terms energy: -133.887909 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -542.703450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.703450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.943882 (E_RNA) where: Base-Base interactions energy: -414.524 where: short stacking energy: -153.155 Base-Backbone interact. energy: -0.290 local terms energy: -132.964350 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.835 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -493.807646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.807646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.508500 (E_RNA) where: Base-Base interactions energy: -374.446 where: short stacking energy: -137.850 Base-Backbone interact. energy: 0.370 local terms energy: -120.432959 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -479.595180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.595180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.231514 (E_RNA) where: Base-Base interactions energy: -350.045 where: short stacking energy: -127.822 Base-Backbone interact. energy: -0.116 local terms energy: -131.069912 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -601.529934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.529934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.904301 (E_RNA) where: Base-Base interactions energy: -438.084 where: short stacking energy: -172.808 Base-Backbone interact. energy: -0.000 local terms energy: -163.819542 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -48.014 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: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -611.336508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.336508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.664419 (E_RNA) where: Base-Base interactions energy: -439.733 where: short stacking energy: -170.892 Base-Backbone interact. energy: -0.631 local terms energy: -171.300579 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -53.606 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -593.034031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.034031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.237955 (E_RNA) where: Base-Base interactions energy: -436.564 where: short stacking energy: -170.333 Base-Backbone interact. energy: -0.002 local terms energy: -156.671925 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -50.544 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: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -590.624033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.624033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.863337 (E_RNA) where: Base-Base interactions energy: -427.645 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.122 local terms energy: -163.096568 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -50.930 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: 130 Temperature: 1.100000 Total energy: -576.223346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.223346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.693125 (E_RNA) where: Base-Base interactions energy: -424.060 where: short stacking energy: -164.159 Base-Backbone interact. energy: -0.002 local terms energy: -152.631735 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -574.521099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.521099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.265909 (E_RNA) where: Base-Base interactions energy: -415.870 where: short stacking energy: -158.249 Base-Backbone interact. energy: -0.000 local terms energy: -159.395959 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -561.659126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.659126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.764180 (E_RNA) where: Base-Base interactions energy: -415.159 where: short stacking energy: -156.449 Base-Backbone interact. energy: -0.001 local terms energy: -147.094449 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -498.609002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.609002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.387559 (E_RNA) where: Base-Base interactions energy: -369.928 where: short stacking energy: -130.092 Base-Backbone interact. energy: -0.038 local terms energy: -129.421450 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -40.510 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: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -489.161294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.161294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.683634 (E_RNA) where: Base-Base interactions energy: -370.964 where: short stacking energy: -136.336 Base-Backbone interact. energy: -0.507 local terms energy: -118.212714 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -36.341 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: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -467.740474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.740474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.180726 (E_RNA) where: Base-Base interactions energy: -342.001 where: short stacking energy: -127.279 Base-Backbone interact. energy: -0.339 local terms energy: -132.840605 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 7.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -600.579019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.579019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.750778 (E_RNA) where: Base-Base interactions energy: -435.778 where: short stacking energy: -165.023 Base-Backbone interact. energy: -0.006 local terms energy: -164.966942 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -598.000963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.000963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.602240 (E_RNA) where: Base-Base interactions energy: -435.130 where: short stacking energy: -171.523 Base-Backbone interact. energy: -0.288 local terms energy: -163.184488 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -50.718 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: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -595.819540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.819540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.101063 (E_RNA) where: Base-Base interactions energy: -432.204 where: short stacking energy: -167.673 Base-Backbone interact. energy: -0.001 local terms energy: -163.896307 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -51.476 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: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -587.215039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.215039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.448236 (E_RNA) where: Base-Base interactions energy: -432.657 where: short stacking energy: -168.230 Base-Backbone interact. energy: -0.291 local terms energy: -155.208042 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -578.032091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.032091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.393390 (E_RNA) where: Base-Base interactions energy: -418.940 where: short stacking energy: -161.530 Base-Backbone interact. energy: -0.000 local terms energy: -159.453162 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -574.938768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.938768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.192975 (E_RNA) where: Base-Base interactions energy: -430.088 where: short stacking energy: -165.557 Base-Backbone interact. energy: -0.012 local terms energy: -145.092742 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -564.031985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.031985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.246677 (E_RNA) where: Base-Base interactions energy: -417.160 where: short stacking energy: -161.010 Base-Backbone interact. energy: -0.047 local terms energy: -147.040370 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -516.893792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.893792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.803287 (E_RNA) where: Base-Base interactions energy: -393.064 where: short stacking energy: -145.985 Base-Backbone interact. energy: -0.029 local terms energy: -124.709583 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -501.352520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.352520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.160511 (E_RNA) where: Base-Base interactions energy: -370.863 where: short stacking energy: -137.254 Base-Backbone interact. energy: -0.289 local terms energy: -131.007621 where: bonds (distance) C4'-P energy: -11.095 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -497.652035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.652035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.312341 (E_RNA) where: Base-Base interactions energy: -365.544 where: short stacking energy: -138.934 Base-Backbone interact. energy: -0.025 local terms energy: -133.742432 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -606.029015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.029015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.259844 (E_RNA) where: Base-Base interactions energy: -440.130 where: short stacking energy: -173.764 Base-Backbone interact. energy: -0.003 local terms energy: -166.126796 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -596.219301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.219301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.174979 (E_RNA) where: Base-Base interactions energy: -436.369 where: short stacking energy: -171.915 Base-Backbone interact. energy: -0.004 local terms energy: -160.801749 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -607.065713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.065713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.191553 (E_RNA) where: Base-Base interactions energy: -439.356 where: short stacking energy: -170.713 Base-Backbone interact. energy: -0.002 local terms energy: -167.833543 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -51.004 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: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -593.450026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.450026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.521222 (E_RNA) where: Base-Base interactions energy: -441.632 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.001 local terms energy: -152.256021 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -582.700427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.700427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.836509 (E_RNA) where: Base-Base interactions energy: -430.189 where: short stacking energy: -167.085 Base-Backbone interact. energy: -0.003 local terms energy: -152.644897 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -46.322 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: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -566.493298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.493298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.950662 (E_RNA) where: Base-Base interactions energy: -413.799 where: short stacking energy: -159.592 Base-Backbone interact. energy: -0.000 local terms energy: -153.151671 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -48.944 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: 132 Temperature: 1.200000 Total energy: -572.863918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.863918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.350615 (E_RNA) where: Base-Base interactions energy: -418.609 where: short stacking energy: -156.566 Base-Backbone interact. energy: -0.006 local terms energy: -154.735178 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -48.736 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: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -513.026388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.026388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.698103 (E_RNA) where: Base-Base interactions energy: -385.449 where: short stacking energy: -145.708 Base-Backbone interact. energy: 0.496 local terms energy: -128.745825 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -37.573 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: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -513.895163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.895163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.080648 (E_RNA) where: Base-Base interactions energy: -382.241 where: short stacking energy: -140.763 Base-Backbone interact. energy: 2.947 local terms energy: -135.786517 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -477.129271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.129271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.366655 (E_RNA) where: Base-Base interactions energy: -357.423 where: short stacking energy: -130.130 Base-Backbone interact. energy: -0.485 local terms energy: -121.458560 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -35.121 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -601.811821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.811821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.928206 (E_RNA) where: Base-Base interactions energy: -436.309 where: short stacking energy: -169.491 Base-Backbone interact. energy: -0.457 local terms energy: -165.162579 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -51.605 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -608.752817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.752817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.981262 (E_RNA) where: Base-Base interactions energy: -440.197 where: short stacking energy: -172.585 Base-Backbone interact. energy: -0.001 local terms energy: -168.783033 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -51.886 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: 133 Temperature: 1.000000 Total energy: -595.365341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.365341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.725072 (E_RNA) where: Base-Base interactions energy: -427.108 where: short stacking energy: -167.164 Base-Backbone interact. energy: -0.212 local terms energy: -168.405270 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -50.750 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: 133 Temperature: 1.050000 Total energy: -587.262906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.262906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.578532 (E_RNA) where: Base-Base interactions energy: -429.420 where: short stacking energy: -163.586 Base-Backbone interact. energy: -0.591 local terms energy: -158.598176 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -583.928330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.928330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.407243 (E_RNA) where: Base-Base interactions energy: -434.745 where: short stacking energy: -167.182 Base-Backbone interact. energy: -0.124 local terms energy: -149.726867 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -566.236934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.236934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.554052 (E_RNA) where: Base-Base interactions energy: -421.311 where: short stacking energy: -161.163 Base-Backbone interact. energy: -0.001 local terms energy: -145.241880 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -563.491728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.491728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.066937 (E_RNA) where: Base-Base interactions energy: -410.902 where: short stacking energy: -156.012 Base-Backbone interact. energy: -0.003 local terms energy: -153.162706 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -500.669065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.669065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.141718 (E_RNA) where: Base-Base interactions energy: -387.201 where: short stacking energy: -144.442 Base-Backbone interact. energy: -0.487 local terms energy: -113.453695 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -35.707 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: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -488.916947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.916947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.192727 (E_RNA) where: Base-Base interactions energy: -366.887 where: short stacking energy: -134.859 Base-Backbone interact. energy: 1.071 local terms energy: -125.377162 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -486.419073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.419073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.211906 (E_RNA) where: Base-Base interactions energy: -349.234 where: short stacking energy: -132.502 Base-Backbone interact. energy: -0.479 local terms energy: -138.498664 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -603.075719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.075719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.299275 (E_RNA) where: Base-Base interactions energy: -444.050 where: short stacking energy: -172.019 Base-Backbone interact. energy: -0.003 local terms energy: -159.246619 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -51.854 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: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -598.369201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.369201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.588876 (E_RNA) where: Base-Base interactions energy: -435.300 where: short stacking energy: -170.048 Base-Backbone interact. energy: -0.002 local terms energy: -163.287281 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -589.862128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.862128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.264744 (E_RNA) where: Base-Base interactions energy: -431.476 where: short stacking energy: -166.334 Base-Backbone interact. energy: -0.001 local terms energy: -159.154889 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -582.395227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.395227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.762719 (E_RNA) where: Base-Base interactions energy: -430.867 where: short stacking energy: -167.633 Base-Backbone interact. energy: 0.166 local terms energy: -152.062166 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -49.849 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: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -567.388647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.388647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.643994 (E_RNA) where: Base-Base interactions energy: -418.731 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.001 local terms energy: -148.912512 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -568.043614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.043614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.230162 (E_RNA) where: Base-Base interactions energy: -419.774 where: short stacking energy: -166.505 Base-Backbone interact. energy: -0.008 local terms energy: -148.448147 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -45.758 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -562.819216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.819216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.174777 (E_RNA) where: Base-Base interactions energy: -413.103 where: short stacking energy: -162.607 Base-Backbone interact. energy: -0.004 local terms energy: -150.067773 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -49.309 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: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -511.170048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.170048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.430197 (E_RNA) where: Base-Base interactions energy: -378.732 where: short stacking energy: -136.548 Base-Backbone interact. energy: 2.849 local terms energy: -135.547009 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -41.046 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: 134 Temperature: 1.300000 Total energy: -491.778397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.778397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.038055 (E_RNA) where: Base-Base interactions energy: -360.335 where: short stacking energy: -135.785 Base-Backbone interact. energy: -0.867 local terms energy: -132.835832 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 2.260 (S_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: 134 Temperature: 1.350000 Total energy: -468.706808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.706808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.048050 (E_RNA) where: Base-Base interactions energy: -338.850 where: short stacking energy: -116.082 Base-Backbone interact. energy: -0.365 local terms energy: -131.740426 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -607.742636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.742636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.912881 (E_RNA) where: Base-Base interactions energy: -437.754 where: short stacking energy: -167.472 Base-Backbone interact. energy: -0.211 local terms energy: -169.948164 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -598.477472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.477472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.676735 (E_RNA) where: Base-Base interactions energy: -435.700 where: short stacking energy: -168.356 Base-Backbone interact. energy: -0.003 local terms energy: -164.583628 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -608.615144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.615144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.761189 (E_RNA) where: Base-Base interactions energy: -443.343 where: short stacking energy: -173.856 Base-Backbone interact. energy: -0.001 local terms energy: -165.417658 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -53.500 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -585.032630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.032630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.288212 (E_RNA) where: Base-Base interactions energy: -427.847 where: short stacking energy: -168.311 Base-Backbone interact. energy: -0.044 local terms energy: -157.397531 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -575.772074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.772074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.173865 (E_RNA) where: Base-Base interactions energy: -417.575 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.002 local terms energy: -158.865163 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -564.345527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.345527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.745956 (E_RNA) where: Base-Base interactions energy: -408.626 where: short stacking energy: -161.591 Base-Backbone interact. energy: -0.003 local terms energy: -156.117053 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -560.211403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.211403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.453029 (E_RNA) where: Base-Base interactions energy: -415.295 where: short stacking energy: -158.560 Base-Backbone interact. energy: -0.001 local terms energy: -145.157034 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -490.883106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.883106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.369284 (E_RNA) where: Base-Base interactions energy: -357.056 where: short stacking energy: -132.889 Base-Backbone interact. energy: 3.197 local terms energy: -139.511195 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -522.462130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.462130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.765199 (E_RNA) where: Base-Base interactions energy: -387.280 where: short stacking energy: -139.630 Base-Backbone interact. energy: -0.046 local terms energy: -135.439370 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -43.534 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: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -469.881732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.881732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.227250 (E_RNA) where: Base-Base interactions energy: -370.662 where: short stacking energy: -138.286 Base-Backbone interact. energy: 1.758 local terms energy: -103.087306 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -10.569 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -31.525 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -618.104554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.104554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.169234 (E_RNA) where: Base-Base interactions energy: -448.584 where: short stacking energy: -174.774 Base-Backbone interact. energy: -0.000 local terms energy: -169.584762 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -52.691 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: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -600.063613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.063613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.267880 (E_RNA) where: Base-Base interactions energy: -436.140 where: short stacking energy: -162.251 Base-Backbone interact. energy: -0.003 local terms energy: -164.124837 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -50.158 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: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -596.068574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.068574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.734708 (E_RNA) where: Base-Base interactions energy: -432.453 where: short stacking energy: -169.378 Base-Backbone interact. energy: -0.001 local terms energy: -164.280469 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -52.699 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -580.797640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.797640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.064022 (E_RNA) where: Base-Base interactions energy: -422.061 where: short stacking energy: -164.670 Base-Backbone interact. energy: -0.003 local terms energy: -158.999441 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -579.875783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.875783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.063031 (E_RNA) where: Base-Base interactions energy: -419.626 where: short stacking energy: -156.876 Base-Backbone interact. energy: -0.001 local terms energy: -160.435935 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -579.621098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.621098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.822950 (E_RNA) where: Base-Base interactions energy: -419.135 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.007 local terms energy: -160.681514 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -555.809810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.809810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.114984 (E_RNA) where: Base-Base interactions energy: -413.590 where: short stacking energy: -153.510 Base-Backbone interact. energy: -0.002 local terms energy: -142.523660 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -46.322 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: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -495.015136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.015136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.975012 (E_RNA) where: Base-Base interactions energy: -369.537 where: short stacking energy: -135.751 Base-Backbone interact. energy: 1.532 local terms energy: -132.969790 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: 5.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -512.308958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.308958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.275360 (E_RNA) where: Base-Base interactions energy: -379.209 where: short stacking energy: -142.323 Base-Backbone interact. energy: -0.101 local terms energy: -133.965810 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -452.609800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.609800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.240175 (E_RNA) where: Base-Base interactions energy: -338.654 where: short stacking energy: -133.784 Base-Backbone interact. energy: 5.605 local terms energy: -122.665220 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.475 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -604.642384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.642384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.721983 (E_RNA) where: Base-Base interactions energy: -435.310 where: short stacking energy: -168.729 Base-Backbone interact. energy: -0.004 local terms energy: -169.407725 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -51.658 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: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -607.213696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.213696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.645951 (E_RNA) where: Base-Base interactions energy: -435.251 where: short stacking energy: -168.668 Base-Backbone interact. energy: -0.002 local terms energy: -172.393153 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -589.393127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.393127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.714080 (E_RNA) where: Base-Base interactions energy: -433.495 where: short stacking energy: -168.351 Base-Backbone interact. energy: -0.006 local terms energy: -156.212358 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -50.219 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: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -581.429985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.429985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.707034 (E_RNA) where: Base-Base interactions energy: -421.489 where: short stacking energy: -163.991 Base-Backbone interact. energy: -0.002 local terms energy: -160.216489 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -52.593 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -576.054460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.054460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.536967 (E_RNA) where: Base-Base interactions energy: -426.450 where: short stacking energy: -162.299 Base-Backbone interact. energy: -0.044 local terms energy: -150.042787 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -49.255 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: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -568.519232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.519232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.207902 (E_RNA) where: Base-Base interactions energy: -413.683 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.011 local terms energy: -155.514363 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -559.123691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.123691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.294436 (E_RNA) where: Base-Base interactions energy: -411.506 where: short stacking energy: -156.468 Base-Backbone interact. energy: -0.279 local terms energy: -147.509005 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -489.932617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.932617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.979994 (E_RNA) where: Base-Base interactions energy: -374.001 where: short stacking energy: -133.389 Base-Backbone interact. energy: -0.094 local terms energy: -121.885039 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 6.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -488.095424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.095424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.367059 (E_RNA) where: Base-Base interactions energy: -365.009 where: short stacking energy: -140.633 Base-Backbone interact. energy: -0.233 local terms energy: -124.125141 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 1.272 (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: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -473.048894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.048894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.383190 (E_RNA) where: Base-Base interactions energy: -359.610 where: short stacking energy: -134.604 Base-Backbone interact. energy: 2.295 local terms energy: -118.068523 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -611.860225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.860225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.060361 (E_RNA) where: Base-Base interactions energy: -447.079 where: short stacking energy: -175.291 Base-Backbone interact. energy: -0.000 local terms energy: -164.981406 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -50.150 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: 138 Temperature: 0.950000 Total energy: -592.015214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.015214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.118242 (E_RNA) where: Base-Base interactions energy: -430.954 where: short stacking energy: -168.551 Base-Backbone interact. energy: -0.002 local terms energy: -161.162137 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -584.513282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.513282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.644564 (E_RNA) where: Base-Base interactions energy: -420.706 where: short stacking energy: -160.415 Base-Backbone interact. energy: -0.001 local terms energy: -163.937601 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -50.151 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: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -581.348974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.348974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.860642 (E_RNA) where: Base-Base interactions energy: -427.774 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.002 local terms energy: -154.084140 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -49.536 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: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -588.430670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.430670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.655026 (E_RNA) where: Base-Base interactions energy: -424.098 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.194 local terms energy: -164.362961 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -565.209319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.209319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.945922 (E_RNA) where: Base-Base interactions energy: -414.684 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.060 local terms energy: -152.569137 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -575.126778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.126778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.421006 (E_RNA) where: Base-Base interactions energy: -423.852 where: short stacking energy: -165.230 Base-Backbone interact. energy: -0.001 local terms energy: -151.568213 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -507.936982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.936982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.733062 (E_RNA) where: Base-Base interactions energy: -370.809 where: short stacking energy: -143.575 Base-Backbone interact. energy: -0.004 local terms energy: -138.920180 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -492.045862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.045862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.110824 (E_RNA) where: Base-Base interactions energy: -363.396 where: short stacking energy: -131.785 Base-Backbone interact. energy: 0.130 local terms energy: -129.844273 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -495.551702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.551702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.987378 (E_RNA) where: Base-Base interactions energy: -374.405 where: short stacking energy: -139.130 Base-Backbone interact. energy: -0.050 local terms energy: -122.633043 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -614.292985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.292985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.602131 (E_RNA) where: Base-Base interactions energy: -449.363 where: short stacking energy: -177.903 Base-Backbone interact. energy: -0.002 local terms energy: -165.237061 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -49.027 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: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -601.867735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.867735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.112070 (E_RNA) where: Base-Base interactions energy: -434.488 where: short stacking energy: -167.893 Base-Backbone interact. energy: -0.156 local terms energy: -167.468348 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -50.165 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: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -583.507292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.507292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.642606 (E_RNA) where: Base-Base interactions energy: -439.356 where: short stacking energy: -173.735 Base-Backbone interact. energy: -0.004 local terms energy: -144.283194 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -48.887 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: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -585.936571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.936571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.164767 (E_RNA) where: Base-Base interactions energy: -425.266 where: short stacking energy: -163.597 Base-Backbone interact. energy: -0.004 local terms energy: -161.767561 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -582.570076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.570076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.992671 (E_RNA) where: Base-Base interactions energy: -431.049 where: short stacking energy: -163.827 Base-Backbone interact. energy: -0.239 local terms energy: -151.704798 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -579.544249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.544249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.613624 (E_RNA) where: Base-Base interactions energy: -423.562 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.002 local terms energy: -156.116484 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -564.203905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.203905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.425731 (E_RNA) where: Base-Base interactions energy: -416.525 where: short stacking energy: -156.876 Base-Backbone interact. energy: 0.140 local terms energy: -148.040950 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -498.860615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.860615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.292737 (E_RNA) where: Base-Base interactions energy: -359.010 where: short stacking energy: -133.750 Base-Backbone interact. energy: 1.635 local terms energy: -142.917365 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -38.068 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: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -525.192072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.192072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.643751 (E_RNA) where: Base-Base interactions energy: -384.270 where: short stacking energy: -140.799 Base-Backbone interact. energy: -0.072 local terms energy: -141.301956 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -511.434226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.434226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.770987 (E_RNA) where: Base-Base interactions energy: -387.090 where: short stacking energy: -143.454 Base-Backbone interact. energy: 6.323 local terms energy: -131.003354 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -610.069112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.069112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.300546 (E_RNA) where: Base-Base interactions energy: -438.751 where: short stacking energy: -174.437 Base-Backbone interact. energy: -0.002 local terms energy: -171.547226 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -595.180026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.180026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.340139 (E_RNA) where: Base-Base interactions energy: -433.663 where: short stacking energy: -165.053 Base-Backbone interact. energy: -0.001 local terms energy: -161.676745 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -591.423276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.423276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.799112 (E_RNA) where: Base-Base interactions energy: -434.342 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.000 local terms energy: -157.457250 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -48.619 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: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -596.305914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.305914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.610729 (E_RNA) where: Base-Base interactions energy: -430.796 where: short stacking energy: -164.407 Base-Backbone interact. energy: -0.000 local terms energy: -165.814480 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -570.334530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.334530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.778456 (E_RNA) where: Base-Base interactions energy: -419.812 where: short stacking energy: -162.098 Base-Backbone interact. energy: -0.001 local terms energy: -150.966125 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -568.434206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.434206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.672510 (E_RNA) where: Base-Base interactions energy: -429.010 where: short stacking energy: -165.440 Base-Backbone interact. energy: -0.001 local terms energy: -139.661668 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -11.952 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -51.658 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: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -560.945450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.945450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.392319 (E_RNA) where: Base-Base interactions energy: -410.082 where: short stacking energy: -160.120 Base-Backbone interact. energy: -0.003 local terms energy: -151.306796 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -49.831 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: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -492.740341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.740341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.604839 (E_RNA) where: Base-Base interactions energy: -362.594 where: short stacking energy: -132.248 Base-Backbone interact. energy: -1.158 local terms energy: -129.853010 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -510.989046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.989046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.858717 (E_RNA) where: Base-Base interactions energy: -386.055 where: short stacking energy: -145.302 Base-Backbone interact. energy: 1.740 local terms energy: -127.830680 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -488.420448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.420448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.413571 (E_RNA) where: Base-Base interactions energy: -357.007 where: short stacking energy: -126.420 Base-Backbone interact. energy: -0.063 local terms energy: -132.344071 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -610.057675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.057675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.161434 (E_RNA) where: Base-Base interactions energy: -440.946 where: short stacking energy: -167.432 Base-Backbone interact. energy: -0.000 local terms energy: -169.215077 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -593.570404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.570404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.113866 (E_RNA) where: Base-Base interactions energy: -427.935 where: short stacking energy: -165.747 Base-Backbone interact. energy: -0.005 local terms energy: -166.174279 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -52.702 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: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -593.938499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.938499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.299011 (E_RNA) where: Base-Base interactions energy: -433.562 where: short stacking energy: -169.721 Base-Backbone interact. energy: -0.281 local terms energy: -160.705287 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -587.124222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.124222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.303052 (E_RNA) where: Base-Base interactions energy: -430.621 where: short stacking energy: -164.115 Base-Backbone interact. energy: -0.008 local terms energy: -156.673723 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -580.055738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.055738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.230402 (E_RNA) where: Base-Base interactions energy: -419.022 where: short stacking energy: -160.754 Base-Backbone interact. energy: -0.290 local terms energy: -160.919039 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -47.142 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: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -565.716910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.716910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.293384 (E_RNA) where: Base-Base interactions energy: -420.989 where: short stacking energy: -161.401 Base-Backbone interact. energy: -0.002 local terms energy: -145.302192 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -48.738 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: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -572.234295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.234295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.665809 (E_RNA) where: Base-Base interactions energy: -413.782 where: short stacking energy: -161.288 Base-Backbone interact. energy: 1.056 local terms energy: -159.939221 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -49.095 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: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -531.213277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.213277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.618118 (E_RNA) where: Base-Base interactions energy: -393.287 where: short stacking energy: -147.775 Base-Backbone interact. energy: 2.625 local terms energy: -140.956733 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -493.923970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.923970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.880660 (E_RNA) where: Base-Base interactions energy: -371.021 where: short stacking energy: -146.266 Base-Backbone interact. energy: 1.137 local terms energy: -124.996882 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -40.084 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: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -495.397121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.397121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.735241 (E_RNA) where: Base-Base interactions energy: -374.994 where: short stacking energy: -142.612 Base-Backbone interact. energy: 0.541 local terms energy: -121.281354 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -40.622 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: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -606.142931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.142931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.331649 (E_RNA) where: Base-Base interactions energy: -439.700 where: short stacking energy: -168.269 Base-Backbone interact. energy: -0.001 local terms energy: -166.631186 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -599.628335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.628335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.737586 (E_RNA) where: Base-Base interactions energy: -439.738 where: short stacking energy: -168.684 Base-Backbone interact. energy: -0.127 local terms energy: -159.872080 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -588.760170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.760170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.841651 (E_RNA) where: Base-Base interactions energy: -431.329 where: short stacking energy: -166.544 Base-Backbone interact. energy: -0.213 local terms energy: -157.737507 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -52.829 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -587.336426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.336426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.777486 (E_RNA) where: Base-Base interactions energy: -425.849 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.006 local terms energy: -161.922939 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -572.861088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.861088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.994077 (E_RNA) where: Base-Base interactions energy: -424.140 where: short stacking energy: -160.969 Base-Backbone interact. energy: -0.002 local terms energy: -148.852006 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -569.751242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.751242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.028107 (E_RNA) where: Base-Base interactions energy: -424.105 where: short stacking energy: -162.592 Base-Backbone interact. energy: -0.247 local terms energy: -145.676278 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -48.064 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: 142 Temperature: 1.200000 Total energy: -543.431382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.431382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.839075 (E_RNA) where: Base-Base interactions energy: -391.643 where: short stacking energy: -146.045 Base-Backbone interact. energy: 0.762 local terms energy: -152.957671 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -43.070 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -568.611469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.611469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.724884 (E_RNA) where: Base-Base interactions energy: -422.742 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.008 local terms energy: -145.974820 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -523.269327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.269327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.950282 (E_RNA) where: Base-Base interactions energy: -391.210 where: short stacking energy: -148.780 Base-Backbone interact. energy: -0.004 local terms energy: -132.736408 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -46.107 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: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -468.383464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.383464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.345154 (E_RNA) where: Base-Base interactions energy: -354.536 where: short stacking energy: -133.920 Base-Backbone interact. energy: 2.292 local terms energy: -120.100274 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -34.486 Dist. restrs. and SS energy: 3.962 (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: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -606.201662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.201662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.487911 (E_RNA) where: Base-Base interactions energy: -441.913 where: short stacking energy: -172.570 Base-Backbone interact. energy: -0.000 local terms energy: -164.574389 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -598.106734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.106734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.313491 (E_RNA) where: Base-Base interactions energy: -428.922 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.002 local terms energy: -169.496085 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -591.351447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.351447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.582093 (E_RNA) where: Base-Base interactions energy: -429.982 where: short stacking energy: -169.300 Base-Backbone interact. energy: -0.001 local terms energy: -163.203667 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -584.415493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.415493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.880333 (E_RNA) where: Base-Base interactions energy: -417.197 where: short stacking energy: -158.033 Base-Backbone interact. energy: -0.000 local terms energy: -167.683523 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -586.499371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.499371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.713051 (E_RNA) where: Base-Base interactions energy: -425.905 where: short stacking energy: -161.466 Base-Backbone interact. energy: -0.001 local terms energy: -160.807783 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -573.016396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.016396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.301584 (E_RNA) where: Base-Base interactions energy: -422.212 where: short stacking energy: -163.499 Base-Backbone interact. energy: -0.004 local terms energy: -151.085674 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -539.027091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.027091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.871653 (E_RNA) where: Base-Base interactions energy: -401.015 where: short stacking energy: -150.123 Base-Backbone interact. energy: 0.434 local terms energy: -139.303117 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 0.845 (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: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -552.177143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.177143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.405294 (E_RNA) where: Base-Base interactions energy: -413.671 where: short stacking energy: -157.036 Base-Backbone interact. energy: -0.002 local terms energy: -138.731494 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -524.804213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.804213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.472563 (E_RNA) where: Base-Base interactions energy: -404.258 where: short stacking energy: -150.094 Base-Backbone interact. energy: -0.017 local terms energy: -121.198323 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -43.786 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: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -469.529056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.529056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.530161 (E_RNA) where: Base-Base interactions energy: -352.554 where: short stacking energy: -129.391 Base-Backbone interact. energy: -0.758 local terms energy: -119.218003 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -35.710 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -605.908137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.908137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.999685 (E_RNA) where: Base-Base interactions energy: -441.782 where: short stacking energy: -172.349 Base-Backbone interact. energy: -0.001 local terms energy: -164.216338 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -49.912 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: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -591.691224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.691224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.446042 (E_RNA) where: Base-Base interactions energy: -429.280 where: short stacking energy: -168.951 Base-Backbone interact. energy: -0.001 local terms energy: -163.164479 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -51.497 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: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -597.147593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.147593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.366580 (E_RNA) where: Base-Base interactions energy: -432.510 where: short stacking energy: -164.396 Base-Backbone interact. energy: -0.001 local terms energy: -164.866680 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -581.743647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.743647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.868618 (E_RNA) where: Base-Base interactions energy: -429.680 where: short stacking energy: -163.578 Base-Backbone interact. energy: -0.002 local terms energy: -152.186146 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -575.973367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.973367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.286886 (E_RNA) where: Base-Base interactions energy: -420.657 where: short stacking energy: -161.852 Base-Backbone interact. energy: -0.006 local terms energy: -155.624000 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -48.302 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: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -575.379465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.379465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.627148 (E_RNA) where: Base-Base interactions energy: -418.128 where: short stacking energy: -161.765 Base-Backbone interact. energy: -0.408 local terms energy: -157.090907 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -558.499850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.499850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.711458 (E_RNA) where: Base-Base interactions energy: -418.501 where: short stacking energy: -162.422 Base-Backbone interact. energy: -0.001 local terms energy: -140.209546 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -47.954 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: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -526.787288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.787288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.200191 (E_RNA) where: Base-Base interactions energy: -393.587 where: short stacking energy: -144.064 Base-Backbone interact. energy: 3.059 local terms energy: -136.672612 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -42.062 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -545.904331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.904331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.521496 (E_RNA) where: Base-Base interactions energy: -405.379 where: short stacking energy: -153.158 Base-Backbone interact. energy: -0.329 local terms energy: -140.813462 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -48.669 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: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -487.831729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.831729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.054076 (E_RNA) where: Base-Base interactions energy: -374.000 where: short stacking energy: -135.672 Base-Backbone interact. energy: -0.532 local terms energy: -115.522005 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -605.438214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.438214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.534910 (E_RNA) where: Base-Base interactions energy: -442.510 where: short stacking energy: -171.426 Base-Backbone interact. energy: -0.001 local terms energy: -163.023800 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -601.454036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.454036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.618097 (E_RNA) where: Base-Base interactions energy: -434.694 where: short stacking energy: -172.689 Base-Backbone interact. energy: -0.001 local terms energy: -168.435045 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -591.002158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.002158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.235426 (E_RNA) where: Base-Base interactions energy: -435.845 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.001 local terms energy: -155.389149 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -580.633477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.633477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.077080 (E_RNA) where: Base-Base interactions energy: -417.522 where: short stacking energy: -156.952 Base-Backbone interact. energy: -0.002 local terms energy: -163.553240 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -563.645393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.645393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.007340 (E_RNA) where: Base-Base interactions energy: -417.520 where: short stacking energy: -157.062 Base-Backbone interact. energy: -0.003 local terms energy: -146.484363 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -46.268 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: 145 Temperature: 1.150000 Total energy: -555.019647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.019647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.432010 (E_RNA) where: Base-Base interactions energy: -408.082 where: short stacking energy: -157.789 Base-Backbone interact. energy: -0.002 local terms energy: -147.347959 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -46.621 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: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -571.528524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.528524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.900279 (E_RNA) where: Base-Base interactions energy: -416.931 where: short stacking energy: -162.468 Base-Backbone interact. energy: -0.460 local terms energy: -154.509161 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -47.923 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: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -547.372272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.372272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.138394 (E_RNA) where: Base-Base interactions energy: -400.978 where: short stacking energy: -151.773 Base-Backbone interact. energy: -0.018 local terms energy: -147.142271 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -513.708592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.708592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.755969 (E_RNA) where: Base-Base interactions energy: -383.551 where: short stacking energy: -142.024 Base-Backbone interact. energy: 1.287 local terms energy: -132.492495 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -41.463 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: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -504.988894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.988894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.731455 (E_RNA) where: Base-Base interactions energy: -360.602 where: short stacking energy: -133.439 Base-Backbone interact. energy: -1.615 local terms energy: -143.514387 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -606.313733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.313733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.545625 (E_RNA) where: Base-Base interactions energy: -436.597 where: short stacking energy: -169.055 Base-Backbone interact. energy: -0.001 local terms energy: -169.947793 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -52.026 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: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -605.845507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.845507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.905497 (E_RNA) where: Base-Base interactions energy: -436.535 where: short stacking energy: -167.388 Base-Backbone interact. energy: -0.042 local terms energy: -169.328984 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -589.735673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.735673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.795089 (E_RNA) where: Base-Base interactions energy: -420.003 where: short stacking energy: -159.385 Base-Backbone interact. energy: -0.012 local terms energy: -169.780090 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -583.048859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.048859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.259997 (E_RNA) where: Base-Base interactions energy: -425.993 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.291 local terms energy: -156.976022 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -50.130 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: 146 Temperature: 1.100000 Total energy: -570.811111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.811111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.814199 (E_RNA) where: Base-Base interactions energy: -428.964 where: short stacking energy: -162.605 Base-Backbone interact. energy: -0.006 local terms energy: -141.844406 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.003 (S_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: 146 Temperature: 1.150000 Total energy: -545.667463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.667463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.977243 (E_RNA) where: Base-Base interactions energy: -406.900 where: short stacking energy: -158.578 Base-Backbone interact. energy: -0.043 local terms energy: -139.034222 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -548.642085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.642085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.029019 (E_RNA) where: Base-Base interactions energy: -404.071 where: short stacking energy: -148.642 Base-Backbone interact. energy: -0.008 local terms energy: -144.949791 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -48.406 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: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -554.698453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.698453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.367666 (E_RNA) where: Base-Base interactions energy: -411.971 where: short stacking energy: -152.754 Base-Backbone interact. energy: -0.003 local terms energy: -143.393861 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -47.493 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: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -518.222655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.222655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.415065 (E_RNA) where: Base-Base interactions energy: -393.175 where: short stacking energy: -146.735 Base-Backbone interact. energy: 1.435 local terms energy: -127.674414 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -497.189028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.189028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.792127 (E_RNA) where: Base-Base interactions energy: -368.812 where: short stacking energy: -139.166 Base-Backbone interact. energy: 0.014 local terms energy: -128.994750 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -38.826 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: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -608.977819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.977819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.140324 (E_RNA) where: Base-Base interactions energy: -441.513 where: short stacking energy: -171.674 Base-Backbone interact. energy: -0.157 local terms energy: -167.471102 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -53.538 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: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -605.296039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.296039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.525390 (E_RNA) where: Base-Base interactions energy: -434.217 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.001 local terms energy: -171.333702 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -53.696 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -594.736312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.736312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.815287 (E_RNA) where: Base-Base interactions energy: -430.013 where: short stacking energy: -170.180 Base-Backbone interact. energy: -0.001 local terms energy: -164.801245 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -584.701758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.701758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.138913 (E_RNA) where: Base-Base interactions energy: -426.721 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.001 local terms energy: -158.416614 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -49.259 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: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -580.171486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.171486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.389478 (E_RNA) where: Base-Base interactions energy: -429.761 where: short stacking energy: -165.029 Base-Backbone interact. energy: -0.003 local terms energy: -150.625617 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -49.404 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: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -555.117025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.117025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.492407 (E_RNA) where: Base-Base interactions energy: -404.459 where: short stacking energy: -150.154 Base-Backbone interact. energy: -0.029 local terms energy: -151.003916 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -48.897 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: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -556.182522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.182522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.400829 (E_RNA) where: Base-Base interactions energy: -412.802 where: short stacking energy: -156.100 Base-Backbone interact. energy: -0.161 local terms energy: -143.438131 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -556.076259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.076259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.476759 (E_RNA) where: Base-Base interactions energy: -410.763 where: short stacking energy: -159.054 Base-Backbone interact. energy: -0.041 local terms energy: -145.672190 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -526.546669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.546669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.710913 (E_RNA) where: Base-Base interactions energy: -389.986 where: short stacking energy: -144.674 Base-Backbone interact. energy: -0.025 local terms energy: -137.699559 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -41.247 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: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -506.847476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.847476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.203899 (E_RNA) where: Base-Base interactions energy: -377.443 where: short stacking energy: -134.655 Base-Backbone interact. energy: -0.923 local terms energy: -128.837669 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -36.549 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: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -610.404632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.404632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.851898 (E_RNA) where: Base-Base interactions energy: -439.151 where: short stacking energy: -172.098 Base-Backbone interact. energy: -0.000 local terms energy: -171.700795 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -52.684 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -600.441811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.441811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.694127 (E_RNA) where: Base-Base interactions energy: -438.959 where: short stacking energy: -169.396 Base-Backbone interact. energy: -0.001 local terms energy: -161.734209 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -50.183 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: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -587.475637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.475637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.743068 (E_RNA) where: Base-Base interactions energy: -427.426 where: short stacking energy: -166.992 Base-Backbone interact. energy: -0.001 local terms energy: -160.315717 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -585.128237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.128237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.334222 (E_RNA) where: Base-Base interactions energy: -430.068 where: short stacking energy: -165.648 Base-Backbone interact. energy: -0.045 local terms energy: -155.221262 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -49.988 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: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -577.162380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.162380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.465177 (E_RNA) where: Base-Base interactions energy: -426.588 where: short stacking energy: -159.702 Base-Backbone interact. energy: -0.002 local terms energy: -150.875503 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -45.025 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -555.223097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.223097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.572790 (E_RNA) where: Base-Base interactions energy: -414.916 where: short stacking energy: -155.580 Base-Backbone interact. energy: 0.747 local terms energy: -141.404691 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -570.421137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.421137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.880049 (E_RNA) where: Base-Base interactions energy: -421.038 where: short stacking energy: -166.350 Base-Backbone interact. energy: -0.002 local terms energy: -149.839310 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -48.474 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: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -546.882883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.882883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.468527 (E_RNA) where: Base-Base interactions energy: -421.541 where: short stacking energy: -159.196 Base-Backbone interact. energy: -0.006 local terms energy: -125.921591 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -43.636 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: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -510.433128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.433128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.224735 (E_RNA) where: Base-Base interactions energy: -373.259 where: short stacking energy: -142.931 Base-Backbone interact. energy: -0.010 local terms energy: -139.955137 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -499.059875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.059875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.824425 (E_RNA) where: Base-Base interactions energy: -369.999 where: short stacking energy: -140.634 Base-Backbone interact. energy: 2.426 local terms energy: -132.251038 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -42.239 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: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -608.615934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.615934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.251357 (E_RNA) where: Base-Base interactions energy: -436.496 where: short stacking energy: -169.474 Base-Backbone interact. energy: -0.006 local terms energy: -172.749598 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -52.888 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: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -596.190889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.190889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.604969 (E_RNA) where: Base-Base interactions energy: -432.044 where: short stacking energy: -170.793 Base-Backbone interact. energy: -0.003 local terms energy: -165.319486 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -52.072 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -591.447691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.447691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.562429 (E_RNA) where: Base-Base interactions energy: -435.690 where: short stacking energy: -167.151 Base-Backbone interact. energy: -0.001 local terms energy: -156.065755 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -581.341934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.341934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.498129 (E_RNA) where: Base-Base interactions energy: -435.844 where: short stacking energy: -164.858 Base-Backbone interact. energy: -0.006 local terms energy: -145.647441 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -47.054 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: 149 Temperature: 1.100000 Total energy: -567.189539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.189539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.603210 (E_RNA) where: Base-Base interactions energy: -419.131 where: short stacking energy: -163.582 Base-Backbone interact. energy: -0.007 local terms energy: -148.465212 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -579.459201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.459201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.825844 (E_RNA) where: Base-Base interactions energy: -425.835 where: short stacking energy: -160.715 Base-Backbone interact. energy: -0.004 local terms energy: -153.986877 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -574.051727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.051727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.392143 (E_RNA) where: Base-Base interactions energy: -416.266 where: short stacking energy: -159.651 Base-Backbone interact. energy: -0.002 local terms energy: -158.123750 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -48.279 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: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -544.215179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.215179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.521576 (E_RNA) where: Base-Base interactions energy: -406.629 where: short stacking energy: -151.845 Base-Backbone interact. energy: -0.041 local terms energy: -137.850838 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -537.125057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.125057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.690317 (E_RNA) where: Base-Base interactions energy: -404.768 where: short stacking energy: -159.870 Base-Backbone interact. energy: -0.003 local terms energy: -132.919338 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -480.201695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.201695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.281195 (E_RNA) where: Base-Base interactions energy: -356.023 where: short stacking energy: -135.355 Base-Backbone interact. energy: -0.709 local terms energy: -125.548823 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -40.229 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: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -606.821993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.821993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.971122 (E_RNA) where: Base-Base interactions energy: -438.985 where: short stacking energy: -168.538 Base-Backbone interact. energy: -0.003 local terms energy: -167.983923 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -51.701 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: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -600.786013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.786013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.032260 (E_RNA) where: Base-Base interactions energy: -433.406 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.166 local terms energy: -167.941963 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -593.941028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.941028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.093325 (E_RNA) where: Base-Base interactions energy: -443.332 where: short stacking energy: -175.096 Base-Backbone interact. energy: -0.001 local terms energy: -150.760053 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -591.111304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.111304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.599810 (E_RNA) where: Base-Base interactions energy: -433.275 where: short stacking energy: -167.797 Base-Backbone interact. energy: -0.003 local terms energy: -158.322354 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -51.414 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: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -567.918040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.918040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.070010 (E_RNA) where: Base-Base interactions energy: -414.852 where: short stacking energy: -158.855 Base-Backbone interact. energy: -0.014 local terms energy: -153.203555 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -47.642 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: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -571.759278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.759278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.846184 (E_RNA) where: Base-Base interactions energy: -421.852 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.005 local terms energy: -149.989789 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -52.236 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: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -556.409268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.409268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.953937 (E_RNA) where: Base-Base interactions energy: -405.962 where: short stacking energy: -153.691 Base-Backbone interact. energy: -0.007 local terms energy: -150.984350 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -551.055513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.055513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.802575 (E_RNA) where: Base-Base interactions energy: -407.368 where: short stacking energy: -153.952 Base-Backbone interact. energy: -0.000 local terms energy: -144.434143 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -47.135 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: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -566.228078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.228078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.470175 (E_RNA) where: Base-Base interactions energy: -418.178 where: short stacking energy: -160.337 Base-Backbone interact. energy: -0.122 local terms energy: -148.170048 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -489.975496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.975496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.803988 (E_RNA) where: Base-Base interactions energy: -374.571 where: short stacking energy: -142.081 Base-Backbone interact. energy: 1.170 local terms energy: -117.402711 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -39.819 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: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -614.422896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.422896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.514191 (E_RNA) where: Base-Base interactions energy: -437.372 where: short stacking energy: -170.424 Base-Backbone interact. energy: -0.001 local terms energy: -177.141468 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -54.018 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: 151 Temperature: 0.950000 Total energy: -600.526213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.526213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.828071 (E_RNA) where: Base-Base interactions energy: -435.961 where: short stacking energy: -168.748 Base-Backbone interact. energy: -0.046 local terms energy: -164.820726 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -597.606897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.606897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.708067 (E_RNA) where: Base-Base interactions energy: -438.622 where: short stacking energy: -171.954 Base-Backbone interact. energy: -0.001 local terms energy: -159.085055 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -590.930022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.930022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.221276 (E_RNA) where: Base-Base interactions energy: -439.585 where: short stacking energy: -173.041 Base-Backbone interact. energy: -0.001 local terms energy: -151.635277 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -49.886 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: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -586.195521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.195521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.571164 (E_RNA) where: Base-Base interactions energy: -423.403 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.042 local terms energy: -163.126337 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -51.794 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: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -564.347588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.347588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.809095 (E_RNA) where: Base-Base interactions energy: -419.004 where: short stacking energy: -159.915 Base-Backbone interact. energy: -0.009 local terms energy: -145.796081 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -574.326300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.326300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.705276 (E_RNA) where: Base-Base interactions energy: -412.770 where: short stacking energy: -158.093 Base-Backbone interact. energy: -0.000 local terms energy: -161.935448 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -555.615612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.615612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.861887 (E_RNA) where: Base-Base interactions energy: -402.182 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.017 local terms energy: -153.663214 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -49.465 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: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -541.835907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.835907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.157002 (E_RNA) where: Base-Base interactions energy: -399.253 where: short stacking energy: -153.121 Base-Backbone interact. energy: -0.211 local terms energy: -142.692300 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -45.645 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: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -490.968516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.968516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.905383 (E_RNA) where: Base-Base interactions energy: -364.271 where: short stacking energy: -137.302 Base-Backbone interact. energy: 1.390 local terms energy: -133.023969 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 4.937 (S_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: 152 Temperature: 0.900000 Total energy: -597.139235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.139235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.322492 (E_RNA) where: Base-Base interactions energy: -431.675 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.001 local terms energy: -165.646425 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -604.761436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.761436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.924648 (E_RNA) where: Base-Base interactions energy: -441.501 where: short stacking energy: -172.993 Base-Backbone interact. energy: -0.001 local terms energy: -163.422752 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -52.721 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -586.151237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.151237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.289267 (E_RNA) where: Base-Base interactions energy: -439.676 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.003 local terms energy: -146.609525 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -575.071934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.071934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.191047 (E_RNA) where: Base-Base interactions energy: -417.937 where: short stacking energy: -158.834 Base-Backbone interact. energy: -0.003 local terms energy: -157.510175 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -582.992995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.992995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.154939 (E_RNA) where: Base-Base interactions energy: -430.615 where: short stacking energy: -164.111 Base-Backbone interact. energy: -0.001 local terms energy: -152.539423 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -561.684515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.684515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.988248 (E_RNA) where: Base-Base interactions energy: -415.918 where: short stacking energy: -157.172 Base-Backbone interact. energy: -0.054 local terms energy: -146.016391 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -558.576011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.576011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.917256 (E_RNA) where: Base-Base interactions energy: -420.989 where: short stacking energy: -160.124 Base-Backbone interact. energy: -0.004 local terms energy: -137.924870 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -47.302 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: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -564.273925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.273925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.412962 (E_RNA) where: Base-Base interactions energy: -422.697 where: short stacking energy: -162.834 Base-Backbone interact. energy: -0.006 local terms energy: -141.710233 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -551.007026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.007026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.198674 (E_RNA) where: Base-Base interactions energy: -410.498 where: short stacking energy: -150.961 Base-Backbone interact. energy: -0.002 local terms energy: -140.699063 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -47.656 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: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -494.105351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.105351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.884859 (E_RNA) where: Base-Base interactions energy: -374.275 where: short stacking energy: -136.345 Base-Backbone interact. energy: 1.528 local terms energy: -123.138073 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 1.780 (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: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -599.899204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.899204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.015732 (E_RNA) where: Base-Base interactions energy: -438.656 where: short stacking energy: -168.216 Base-Backbone interact. energy: -0.001 local terms energy: -161.357969 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -608.857954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.857954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.069422 (E_RNA) where: Base-Base interactions energy: -442.867 where: short stacking energy: -174.128 Base-Backbone interact. energy: -0.001 local terms energy: -166.201005 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -52.250 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: 153 Temperature: 1.000000 Total energy: -595.532716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.532716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.893248 (E_RNA) where: Base-Base interactions energy: -434.001 where: short stacking energy: -166.304 Base-Backbone interact. energy: -0.011 local terms energy: -161.881347 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -584.924087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.924087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.450677 (E_RNA) where: Base-Base interactions energy: -430.387 where: short stacking energy: -169.617 Base-Backbone interact. energy: -0.001 local terms energy: -156.893648 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.830 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -568.391987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.391987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.477946 (E_RNA) where: Base-Base interactions energy: -423.083 where: short stacking energy: -164.012 Base-Backbone interact. energy: -0.280 local terms energy: -145.115372 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -565.270515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.270515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.660210 (E_RNA) where: Base-Base interactions energy: -409.370 where: short stacking energy: -154.953 Base-Backbone interact. energy: -0.002 local terms energy: -156.288337 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -51.231 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: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -569.417878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.417878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.593677 (E_RNA) where: Base-Base interactions energy: -423.003 where: short stacking energy: -162.574 Base-Backbone interact. energy: -0.123 local terms energy: -146.468441 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -52.000 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: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -554.811599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.811599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.176561 (E_RNA) where: Base-Base interactions energy: -399.985 where: short stacking energy: -155.730 Base-Backbone interact. energy: -0.001 local terms energy: -155.190720 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -48.454 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: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -554.508107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.508107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.952599 (E_RNA) where: Base-Base interactions energy: -416.053 where: short stacking energy: -158.117 Base-Backbone interact. energy: -0.593 local terms energy: -138.306617 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -490.668569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.668569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.109770 (E_RNA) where: Base-Base interactions energy: -369.746 where: short stacking energy: -129.908 Base-Backbone interact. energy: -0.270 local terms energy: -121.093696 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -39.863 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: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -614.425320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.425320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.685118 (E_RNA) where: Base-Base interactions energy: -442.515 where: short stacking energy: -172.040 Base-Backbone interact. energy: -0.001 local terms energy: -172.169607 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -596.738170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.738170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.140680 (E_RNA) where: Base-Base interactions energy: -432.473 where: short stacking energy: -168.174 Base-Backbone interact. energy: -0.002 local terms energy: -165.906278 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -594.994623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.994623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.216765 (E_RNA) where: Base-Base interactions energy: -429.855 where: short stacking energy: -167.662 Base-Backbone interact. energy: -0.000 local terms energy: -165.361182 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -51.759 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: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -586.330908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.330908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.564371 (E_RNA) where: Base-Base interactions energy: -428.714 where: short stacking energy: -164.037 Base-Backbone interact. energy: -0.211 local terms energy: -157.727638 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -573.357966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.357966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.532036 (E_RNA) where: Base-Base interactions energy: -420.430 where: short stacking energy: -161.756 Base-Backbone interact. energy: -0.044 local terms energy: -153.067234 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -552.874886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.874886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.220228 (E_RNA) where: Base-Base interactions energy: -409.527 where: short stacking energy: -158.340 Base-Backbone interact. energy: -0.043 local terms energy: -145.337206 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -44.671 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.686 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -557.695916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.695916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.809663 (E_RNA) where: Base-Base interactions energy: -415.479 where: short stacking energy: -152.801 Base-Backbone interact. energy: -0.014 local terms energy: -142.316099 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -49.075 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: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -568.481588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.481588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.775605 (E_RNA) where: Base-Base interactions energy: -419.017 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.003 local terms energy: -149.755376 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -48.987 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: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -543.092057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.092057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.768562 (E_RNA) where: Base-Base interactions energy: -401.609 where: short stacking energy: -152.182 Base-Backbone interact. energy: -0.003 local terms energy: -142.156096 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -48.313 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: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -493.820670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.820670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.860096 (E_RNA) where: Base-Base interactions energy: -365.238 where: short stacking energy: -140.563 Base-Backbone interact. energy: -0.508 local terms energy: -129.114076 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -604.495612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.495612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.648043 (E_RNA) where: Base-Base interactions energy: -445.911 where: short stacking energy: -172.239 Base-Backbone interact. energy: -0.157 local terms energy: -158.580366 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -50.169 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: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -602.239415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.239415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.358535 (E_RNA) where: Base-Base interactions energy: -440.767 where: short stacking energy: -168.805 Base-Backbone interact. energy: -0.000 local terms energy: -161.591287 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -47.891 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: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -597.547827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.547827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.832151 (E_RNA) where: Base-Base interactions energy: -437.586 where: short stacking energy: -171.215 Base-Backbone interact. energy: -0.000 local terms energy: -160.330029 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -579.025950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.025950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.222348 (E_RNA) where: Base-Base interactions energy: -427.248 where: short stacking energy: -166.951 Base-Backbone interact. energy: -0.003 local terms energy: -152.269440 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -576.385577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.385577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.815833 (E_RNA) where: Base-Base interactions energy: -421.433 where: short stacking energy: -157.954 Base-Backbone interact. energy: 1.663 local terms energy: -157.046110 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -48.981 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: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -565.702505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.702505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.108690 (E_RNA) where: Base-Base interactions energy: -422.599 where: short stacking energy: -158.553 Base-Backbone interact. energy: -0.020 local terms energy: -143.489727 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -50.178 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: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -576.191703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.191703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.431684 (E_RNA) where: Base-Base interactions energy: -425.171 where: short stacking energy: -163.003 Base-Backbone interact. energy: -0.000 local terms energy: -151.260663 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -558.687835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.687835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.658379 (E_RNA) where: Base-Base interactions energy: -420.694 where: short stacking energy: -161.710 Base-Backbone interact. energy: -0.123 local terms energy: -138.842092 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -560.144326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.144326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.424739 (E_RNA) where: Base-Base interactions energy: -406.829 where: short stacking energy: -156.782 Base-Backbone interact. energy: -0.125 local terms energy: -153.470740 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -47.783 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: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -489.534065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.534065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.269448 (E_RNA) where: Base-Base interactions energy: -369.212 where: short stacking energy: -136.092 Base-Backbone interact. energy: 2.145 local terms energy: -123.202443 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -607.474423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.474423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.668004 (E_RNA) where: Base-Base interactions energy: -442.549 where: short stacking energy: -169.033 Base-Backbone interact. energy: -0.041 local terms energy: -165.078238 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -592.723547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.723547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.998802 (E_RNA) where: Base-Base interactions energy: -424.562 where: short stacking energy: -165.466 Base-Backbone interact. energy: -0.282 local terms energy: -168.154589 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -600.133112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.133112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.366074 (E_RNA) where: Base-Base interactions energy: -438.626 where: short stacking energy: -173.966 Base-Backbone interact. energy: -0.001 local terms energy: -161.739124 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -574.126208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.126208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.325717 (E_RNA) where: Base-Base interactions energy: -425.731 where: short stacking energy: -160.471 Base-Backbone interact. energy: -0.033 local terms energy: -150.166196 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -573.457808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.457808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.125311 (E_RNA) where: Base-Base interactions energy: -421.578 where: short stacking energy: -163.014 Base-Backbone interact. energy: -0.004 local terms energy: -152.543888 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -49.716 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: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -554.660505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.660505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.300169 (E_RNA) where: Base-Base interactions energy: -405.352 where: short stacking energy: -152.576 Base-Backbone interact. energy: -0.019 local terms energy: -149.929345 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -559.032554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.032554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.881545 (E_RNA) where: Base-Base interactions energy: -410.142 where: short stacking energy: -157.178 Base-Backbone interact. energy: -0.001 local terms energy: -149.738568 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -561.358345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.358345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.741566 (E_RNA) where: Base-Base interactions energy: -417.171 where: short stacking energy: -156.970 Base-Backbone interact. energy: -0.041 local terms energy: -144.528834 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -50.890 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: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -500.680659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.680659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.753332 (E_RNA) where: Base-Base interactions energy: -363.754 where: short stacking energy: -145.088 Base-Backbone interact. energy: -0.012 local terms energy: -140.413148 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -542.991313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.991313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.538839 (E_RNA) where: Base-Base interactions energy: -392.169 where: short stacking energy: -153.325 Base-Backbone interact. energy: -0.125 local terms energy: -151.244692 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -48.064 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: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -603.146693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.146693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.366050 (E_RNA) where: Base-Base interactions energy: -435.653 where: short stacking energy: -165.064 Base-Backbone interact. energy: -0.000 local terms energy: -168.968602 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -52.393 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -598.036698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.036698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.137521 (E_RNA) where: Base-Base interactions energy: -439.627 where: short stacking energy: -172.100 Base-Backbone interact. energy: -0.002 local terms energy: -159.292429 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -580.430862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.430862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.617000 (E_RNA) where: Base-Base interactions energy: -422.934 where: short stacking energy: -156.934 Base-Backbone interact. energy: -0.002 local terms energy: -157.680765 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -583.457912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.457912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.709191 (E_RNA) where: Base-Base interactions energy: -430.125 where: short stacking energy: -164.059 Base-Backbone interact. energy: -0.001 local terms energy: -153.583482 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -49.839 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: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -569.523032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.523032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.825265 (E_RNA) where: Base-Base interactions energy: -424.896 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.007 local terms energy: -144.922659 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -576.035218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.035218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.398767 (E_RNA) where: Base-Base interactions energy: -428.233 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.314 local terms energy: -147.851014 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -46.044 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: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -548.670176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.670176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.044112 (E_RNA) where: Base-Base interactions energy: -402.032 where: short stacking energy: -154.179 Base-Backbone interact. energy: -0.009 local terms energy: -147.003873 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -516.576766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.576766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.151798 (E_RNA) where: Base-Base interactions energy: -370.409 where: short stacking energy: -132.858 Base-Backbone interact. energy: 1.058 local terms energy: -147.800567 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -43.103 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -538.015754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.015754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.596154 (E_RNA) where: Base-Base interactions energy: -400.103 where: short stacking energy: -149.244 Base-Backbone interact. energy: -0.003 local terms energy: -138.490379 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -540.533425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.533425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.857556 (E_RNA) where: Base-Base interactions energy: -407.384 where: short stacking energy: -153.216 Base-Backbone interact. energy: -0.582 local terms energy: -133.291844 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -605.790157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.790157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.841455 (E_RNA) where: Base-Base interactions energy: -441.505 where: short stacking energy: -167.493 Base-Backbone interact. energy: -0.041 local terms energy: -164.295512 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -606.318508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.318508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.575857 (E_RNA) where: Base-Base interactions energy: -440.416 where: short stacking energy: -174.159 Base-Backbone interact. energy: -0.001 local terms energy: -166.537263 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -576.759396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.759396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.232794 (E_RNA) where: Base-Base interactions energy: -414.377 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.035 local terms energy: -162.820917 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -578.190145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.190145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.329178 (E_RNA) where: Base-Base interactions energy: -431.728 where: short stacking energy: -167.186 Base-Backbone interact. energy: -0.003 local terms energy: -147.322211 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -576.683287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.683287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.050505 (E_RNA) where: Base-Base interactions energy: -425.089 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.398 local terms energy: -151.563543 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -563.377717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.377717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.593942 (E_RNA) where: Base-Base interactions energy: -423.764 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.001 local terms energy: -139.828705 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -550.552513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.552513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.461113 (E_RNA) where: Base-Base interactions energy: -406.944 where: short stacking energy: -159.609 Base-Backbone interact. energy: -0.074 local terms energy: -144.442512 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -513.879726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.879726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.366414 (E_RNA) where: Base-Base interactions energy: -379.953 where: short stacking energy: -134.996 Base-Backbone interact. energy: 0.503 local terms energy: -134.916453 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -550.278608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.278608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.388426 (E_RNA) where: Base-Base interactions energy: -416.108 where: short stacking energy: -158.133 Base-Backbone interact. energy: -0.015 local terms energy: -134.265243 where: bonds (distance) C4'-P energy: -9.443 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -50.678 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: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -551.599149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.599149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.025818 (E_RNA) where: Base-Base interactions energy: -413.048 where: short stacking energy: -154.437 Base-Backbone interact. energy: -0.001 local terms energy: -138.976959 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -605.511340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.511340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.631841 (E_RNA) where: Base-Base interactions energy: -440.571 where: short stacking energy: -174.617 Base-Backbone interact. energy: -0.017 local terms energy: -165.043393 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -604.237774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.237774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.777314 (E_RNA) where: Base-Base interactions energy: -437.310 where: short stacking energy: -171.321 Base-Backbone interact. energy: -0.002 local terms energy: -167.465626 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -591.250017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.250017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.394861 (E_RNA) where: Base-Base interactions energy: -431.581 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.004 local terms energy: -159.892518 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -586.268437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.268437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.310878 (E_RNA) where: Base-Base interactions energy: -434.975 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.001 local terms energy: -151.335647 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -565.774244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.774244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.389106 (E_RNA) where: Base-Base interactions energy: -430.920 where: short stacking energy: -169.580 Base-Backbone interact. energy: -0.001 local terms energy: -136.536802 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -562.450088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.450088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.551584 (E_RNA) where: Base-Base interactions energy: -415.365 where: short stacking energy: -155.337 Base-Backbone interact. energy: -0.000 local terms energy: -147.185775 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -46.590 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: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -562.086224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.086224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.720801 (E_RNA) where: Base-Base interactions energy: -402.670 where: short stacking energy: -151.927 Base-Backbone interact. energy: -0.004 local terms energy: -160.046931 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -554.959310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.959310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.751097 (E_RNA) where: Base-Base interactions energy: -405.930 where: short stacking energy: -156.284 Base-Backbone interact. energy: -0.225 local terms energy: -149.595932 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -487.277472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.277472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.901374 (E_RNA) where: Base-Base interactions energy: -359.850 where: short stacking energy: -128.101 Base-Backbone interact. energy: -0.372 local terms energy: -127.679428 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -541.721032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.721032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.934501 (E_RNA) where: Base-Base interactions energy: -393.736 where: short stacking energy: -147.213 Base-Backbone interact. energy: -0.002 local terms energy: -148.197072 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -48.858 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: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -607.603514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.603514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.771634 (E_RNA) where: Base-Base interactions energy: -431.102 where: short stacking energy: -167.854 Base-Backbone interact. energy: -0.002 local terms energy: -176.667766 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -596.718038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.718038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.940737 (E_RNA) where: Base-Base interactions energy: -435.642 where: short stacking energy: -168.151 Base-Backbone interact. energy: -0.004 local terms energy: -161.672987 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -596.510356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.510356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.772433 (E_RNA) where: Base-Base interactions energy: -435.181 where: short stacking energy: -171.059 Base-Backbone interact. energy: -0.239 local terms energy: -161.352824 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -588.969361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.969361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.126352 (E_RNA) where: Base-Base interactions energy: -427.665 where: short stacking energy: -163.076 Base-Backbone interact. energy: -0.002 local terms energy: -161.459020 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -50.521 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: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -573.857526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.857526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.051893 (E_RNA) where: Base-Base interactions energy: -418.131 where: short stacking energy: -161.509 Base-Backbone interact. energy: -0.001 local terms energy: -155.919565 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -49.791 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: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -562.627266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.627266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.972491 (E_RNA) where: Base-Base interactions energy: -414.692 where: short stacking energy: -157.971 Base-Backbone interact. energy: -0.008 local terms energy: -148.272269 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -561.157736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.157736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.603904 (E_RNA) where: Base-Base interactions energy: -412.216 where: short stacking energy: -159.903 Base-Backbone interact. energy: -0.001 local terms energy: -149.387655 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -559.642907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.642907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.099581 (E_RNA) where: Base-Base interactions energy: -412.899 where: short stacking energy: -160.833 Base-Backbone interact. energy: -0.069 local terms energy: -147.131403 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -542.237877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.237877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.141971 (E_RNA) where: Base-Base interactions energy: -401.784 where: short stacking energy: -155.423 Base-Backbone interact. energy: -0.418 local terms energy: -140.940245 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -463.585244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.585244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.088319 (E_RNA) where: Base-Base interactions energy: -341.505 where: short stacking energy: -126.537 Base-Backbone interact. energy: 0.638 local terms energy: -127.220987 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 4.503 (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: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -607.839039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.839039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.852627 (E_RNA) where: Base-Base interactions energy: -442.061 where: short stacking energy: -169.169 Base-Backbone interact. energy: -0.001 local terms energy: -165.790506 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -52.789 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -600.601794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.601794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.862149 (E_RNA) where: Base-Base interactions energy: -432.320 where: short stacking energy: -171.762 Base-Backbone interact. energy: -0.239 local terms energy: -168.303569 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -52.930 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: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -596.598320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.598320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.777872 (E_RNA) where: Base-Base interactions energy: -438.835 where: short stacking energy: -168.083 Base-Backbone interact. energy: -0.001 local terms energy: -157.942341 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -50.588 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: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -586.074373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.074373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.363890 (E_RNA) where: Base-Base interactions energy: -426.235 where: short stacking energy: -165.512 Base-Backbone interact. energy: -0.123 local terms energy: -160.179086 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -575.831912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.831912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.097216 (E_RNA) where: Base-Base interactions energy: -418.165 where: short stacking energy: -158.336 Base-Backbone interact. energy: -0.008 local terms energy: -157.924572 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -565.370279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.370279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.696245 (E_RNA) where: Base-Base interactions energy: -421.392 where: short stacking energy: -166.197 Base-Backbone interact. energy: -0.003 local terms energy: -144.301026 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -560.580750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.580750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.708645 (E_RNA) where: Base-Base interactions energy: -405.656 where: short stacking energy: -155.979 Base-Backbone interact. energy: -0.000 local terms energy: -155.051944 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -50.982 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: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -554.026419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.026419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.455910 (E_RNA) where: Base-Base interactions energy: -424.439 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.280 local terms energy: -129.737295 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -47.683 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: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -541.783296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.783296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.261772 (E_RNA) where: Base-Base interactions energy: -402.371 where: short stacking energy: -146.117 Base-Backbone interact. energy: 1.990 local terms energy: -141.880836 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -49.964 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: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -498.753442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.753442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.458621 (E_RNA) where: Base-Base interactions energy: -378.466 where: short stacking energy: -145.997 Base-Backbone interact. energy: 0.483 local terms energy: -129.475579 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 8.705 (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: 162 Temperature: 0.900000 Total energy: -607.191651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.191651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.213636 (E_RNA) where: Base-Base interactions energy: -437.087 where: short stacking energy: -171.821 Base-Backbone interact. energy: -0.123 local terms energy: -170.003544 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -599.738943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.738943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.891813 (E_RNA) where: Base-Base interactions energy: -437.125 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.001 local terms energy: -162.765525 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -50.786 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: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -585.008676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.008676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.441397 (E_RNA) where: Base-Base interactions energy: -426.150 where: short stacking energy: -164.202 Base-Backbone interact. energy: -0.008 local terms energy: -159.283967 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -580.600225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.600225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.812507 (E_RNA) where: Base-Base interactions energy: -429.386 where: short stacking energy: -164.569 Base-Backbone interact. energy: -0.001 local terms energy: -151.425569 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -582.739068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.739068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.961253 (E_RNA) where: Base-Base interactions energy: -429.039 where: short stacking energy: -163.016 Base-Backbone interact. energy: -0.002 local terms energy: -153.920128 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -582.233196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.233196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.684935 (E_RNA) where: Base-Base interactions energy: -426.658 where: short stacking energy: -159.716 Base-Backbone interact. energy: -0.016 local terms energy: -156.010547 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -557.609566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.609566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.127689 (E_RNA) where: Base-Base interactions energy: -409.373 where: short stacking energy: -157.194 Base-Backbone interact. energy: -0.002 local terms energy: -150.101180 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -547.900633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.900633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.525972 (E_RNA) where: Base-Base interactions energy: -406.570 where: short stacking energy: -151.076 Base-Backbone interact. energy: -0.001 local terms energy: -141.954394 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -544.825336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.825336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.114202 (E_RNA) where: Base-Base interactions energy: -409.028 where: short stacking energy: -155.673 Base-Backbone interact. energy: -0.241 local terms energy: -135.844802 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -12.719 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -48.411 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: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -487.879103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.879103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.794291 (E_RNA) where: Base-Base interactions energy: -353.823 where: short stacking energy: -129.845 Base-Backbone interact. energy: 0.084 local terms energy: -135.055188 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -41.568 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: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -600.750034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.750034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.818655 (E_RNA) where: Base-Base interactions energy: -438.129 where: short stacking energy: -166.267 Base-Backbone interact. energy: -0.041 local terms energy: -162.648527 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -599.749398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.749398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.985444 (E_RNA) where: Base-Base interactions energy: -442.920 where: short stacking energy: -172.924 Base-Backbone interact. energy: -0.005 local terms energy: -157.060583 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -584.807909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.807909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.994548 (E_RNA) where: Base-Base interactions energy: -430.271 where: short stacking energy: -170.265 Base-Backbone interact. energy: -0.078 local terms energy: -154.950131 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -577.046988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.046988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.639529 (E_RNA) where: Base-Base interactions energy: -417.276 where: short stacking energy: -157.988 Base-Backbone interact. energy: -0.575 local terms energy: -159.788265 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -575.477723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.477723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.045145 (E_RNA) where: Base-Base interactions energy: -423.195 where: short stacking energy: -165.551 Base-Backbone interact. energy: -0.002 local terms energy: -152.848456 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -586.425573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.425573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.587910 (E_RNA) where: Base-Base interactions energy: -428.215 where: short stacking energy: -160.558 Base-Backbone interact. energy: -0.054 local terms energy: -158.339045 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -572.326210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.326210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.710553 (E_RNA) where: Base-Base interactions energy: -413.317 where: short stacking energy: -158.023 Base-Backbone interact. energy: 0.003 local terms energy: -159.396822 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -541.249994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.249994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.663998 (E_RNA) where: Base-Base interactions energy: -403.906 where: short stacking energy: -156.797 Base-Backbone interact. energy: -0.006 local terms energy: -140.752790 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -554.500796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.500796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.687197 (E_RNA) where: Base-Base interactions energy: -405.157 where: short stacking energy: -150.882 Base-Backbone interact. energy: -0.238 local terms energy: -149.751784 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -52.481 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -481.760944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.760944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.636524 (E_RNA) where: Base-Base interactions energy: -370.527 where: short stacking energy: -131.631 Base-Backbone interact. energy: -0.240 local terms energy: -115.868877 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -13.129 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -38.629 Dist. restrs. and SS energy: 4.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -607.208826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.208826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.601017 (E_RNA) where: Base-Base interactions energy: -436.922 where: short stacking energy: -168.303 Base-Backbone interact. energy: -0.002 local terms energy: -170.930513 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -601.246924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.246924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.337187 (E_RNA) where: Base-Base interactions energy: -441.784 where: short stacking energy: -170.039 Base-Backbone interact. energy: -0.000 local terms energy: -159.552960 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -588.466794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.466794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.788697 (E_RNA) where: Base-Base interactions energy: -435.172 where: short stacking energy: -166.573 Base-Backbone interact. energy: -0.010 local terms energy: -154.464192 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -592.055621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.055621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.199496 (E_RNA) where: Base-Base interactions energy: -432.285 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.001 local terms energy: -160.207828 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -578.865394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.865394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.196022 (E_RNA) where: Base-Base interactions energy: -422.615 where: short stacking energy: -163.257 Base-Backbone interact. energy: -0.000 local terms energy: -157.438894 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -570.062186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.062186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.269315 (E_RNA) where: Base-Base interactions energy: -419.169 where: short stacking energy: -158.273 Base-Backbone interact. energy: -0.812 local terms energy: -150.287490 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -49.875 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: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -568.352789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.352789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.463209 (E_RNA) where: Base-Base interactions energy: -410.207 where: short stacking energy: -159.454 Base-Backbone interact. energy: -0.240 local terms energy: -158.017139 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -556.507596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.507596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.940775 (E_RNA) where: Base-Base interactions energy: -411.640 where: short stacking energy: -157.234 Base-Backbone interact. energy: -0.001 local terms energy: -145.299472 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -46.441 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: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -484.236363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.236363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.689982 (E_RNA) where: Base-Base interactions energy: -366.161 where: short stacking energy: -130.654 Base-Backbone interact. energy: -0.530 local terms energy: -118.998422 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -37.022 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: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -534.556185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.556185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.067170 (E_RNA) where: Base-Base interactions energy: -401.965 where: short stacking energy: -152.315 Base-Backbone interact. energy: -0.044 local terms energy: -133.057803 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -45.677 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: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -604.619752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.619752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.648227 (E_RNA) where: Base-Base interactions energy: -440.638 where: short stacking energy: -166.988 Base-Backbone interact. energy: -0.001 local terms energy: -164.009808 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -594.077758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.077758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.181211 (E_RNA) where: Base-Base interactions energy: -438.268 where: short stacking energy: -166.716 Base-Backbone interact. energy: -0.009 local terms energy: -155.903655 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -49.194 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: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -593.758426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.758426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.074651 (E_RNA) where: Base-Base interactions energy: -436.742 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.001 local terms energy: -157.331097 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -578.315602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.315602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.576476 (E_RNA) where: Base-Base interactions energy: -427.534 where: short stacking energy: -162.880 Base-Backbone interact. energy: -0.004 local terms energy: -154.158490 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.120 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -582.771129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.771129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.965208 (E_RNA) where: Base-Base interactions energy: -432.560 where: short stacking energy: -167.192 Base-Backbone interact. energy: -0.002 local terms energy: -150.403204 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -50.947 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: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -567.202720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.202720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.317168 (E_RNA) where: Base-Base interactions energy: -415.933 where: short stacking energy: -160.387 Base-Backbone interact. energy: -0.007 local terms energy: -153.032007 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -566.054850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.054850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.525726 (E_RNA) where: Base-Base interactions energy: -414.590 where: short stacking energy: -160.038 Base-Backbone interact. energy: -0.001 local terms energy: -151.935571 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -550.483115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.483115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.145187 (E_RNA) where: Base-Base interactions energy: -416.286 where: short stacking energy: -158.698 Base-Backbone interact. energy: -0.004 local terms energy: -134.855497 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -483.724065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.724065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.706613 (E_RNA) where: Base-Base interactions energy: -343.683 where: short stacking energy: -129.863 Base-Backbone interact. energy: 0.579 local terms energy: -148.602817 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: 7.983 (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: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -548.446160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.446160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.511107 (E_RNA) where: Base-Base interactions energy: -419.668 where: short stacking energy: -161.125 Base-Backbone interact. energy: -0.001 local terms energy: -128.841380 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -49.869 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: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -608.185935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.185935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.526915 (E_RNA) where: Base-Base interactions energy: -435.569 where: short stacking energy: -172.789 Base-Backbone interact. energy: -0.001 local terms energy: -172.956775 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -597.483420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.483420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.757080 (E_RNA) where: Base-Base interactions energy: -432.179 where: short stacking energy: -172.152 Base-Backbone interact. energy: -0.001 local terms energy: -165.974405 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -593.107058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.107058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.096526 (E_RNA) where: Base-Base interactions energy: -439.349 where: short stacking energy: -175.831 Base-Backbone interact. energy: -0.042 local terms energy: -154.771864 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -583.244551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.244551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.489984 (E_RNA) where: Base-Base interactions energy: -428.602 where: short stacking energy: -161.484 Base-Backbone interact. energy: -0.002 local terms energy: -154.999482 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -574.786299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.786299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.350306 (E_RNA) where: Base-Base interactions energy: -425.173 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.001 local terms energy: -153.128593 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.953 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -584.787165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.787165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.521872 (E_RNA) where: Base-Base interactions energy: -429.194 where: short stacking energy: -167.924 Base-Backbone interact. energy: -0.289 local terms energy: -156.039124 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -560.012604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.012604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.786894 (E_RNA) where: Base-Base interactions energy: -412.256 where: short stacking energy: -156.069 Base-Backbone interact. energy: -0.001 local terms energy: -148.529884 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -561.520476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.520476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.632473 (E_RNA) where: Base-Base interactions energy: -421.154 where: short stacking energy: -162.278 Base-Backbone interact. energy: -0.007 local terms energy: -140.471866 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -48.488 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: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -555.311432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.311432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.506224 (E_RNA) where: Base-Base interactions energy: -412.015 where: short stacking energy: -157.034 Base-Backbone interact. energy: -0.002 local terms energy: -143.489407 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -50.044 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: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -471.690372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.690372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.337907 (E_RNA) where: Base-Base interactions energy: -355.563 where: short stacking energy: -128.775 Base-Backbone interact. energy: 1.163 local terms energy: -119.938707 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -609.394747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.394747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.473714 (E_RNA) where: Base-Base interactions energy: -440.345 where: short stacking energy: -172.927 Base-Backbone interact. energy: -0.000 local terms energy: -169.128604 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -603.383846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.383846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.563879 (E_RNA) where: Base-Base interactions energy: -440.778 where: short stacking energy: -170.656 Base-Backbone interact. energy: -0.001 local terms energy: -162.784586 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -595.393061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.393061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.763824 (E_RNA) where: Base-Base interactions energy: -438.359 where: short stacking energy: -170.852 Base-Backbone interact. energy: -0.000 local terms energy: -157.404832 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -49.668 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: 167 Temperature: 1.050000 Total energy: -574.596858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.596858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.734322 (E_RNA) where: Base-Base interactions energy: -423.661 where: short stacking energy: -159.840 Base-Backbone interact. energy: -0.002 local terms energy: -151.209919 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -575.522469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.522469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.644004 (E_RNA) where: Base-Base interactions energy: -425.170 where: short stacking energy: -164.829 Base-Backbone interact. energy: -0.016 local terms energy: -150.457778 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -49.169 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: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -567.651175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.651175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.999816 (E_RNA) where: Base-Base interactions energy: -429.038 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.002 local terms energy: -138.959714 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -564.361475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.361475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.904102 (E_RNA) where: Base-Base interactions energy: -411.792 where: short stacking energy: -157.363 Base-Backbone interact. energy: -0.577 local terms energy: -152.535539 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -559.886536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.886536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.246651 (E_RNA) where: Base-Base interactions energy: -425.286 where: short stacking energy: -164.266 Base-Backbone interact. energy: -0.008 local terms energy: -134.952582 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -50.073 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: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -559.404606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.404606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.749688 (E_RNA) where: Base-Base interactions energy: -412.403 where: short stacking energy: -160.291 Base-Backbone interact. energy: -0.002 local terms energy: -147.345417 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -48.817 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: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -483.601598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.601598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.981789 (E_RNA) where: Base-Base interactions energy: -372.123 where: short stacking energy: -134.594 Base-Backbone interact. energy: -0.304 local terms energy: -112.554810 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -39.534 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: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -604.240673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.240673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.313846 (E_RNA) where: Base-Base interactions energy: -444.187 where: short stacking energy: -170.042 Base-Backbone interact. energy: -0.001 local terms energy: -160.126658 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -51.839 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: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -595.849325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.849325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.107434 (E_RNA) where: Base-Base interactions energy: -428.401 where: short stacking energy: -164.425 Base-Backbone interact. energy: -0.003 local terms energy: -167.703596 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -584.547994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.547994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.718784 (E_RNA) where: Base-Base interactions energy: -427.119 where: short stacking energy: -161.091 Base-Backbone interact. energy: -0.045 local terms energy: -157.554891 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -49.010 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: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -584.913384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.913384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.136385 (E_RNA) where: Base-Base interactions energy: -423.965 where: short stacking energy: -163.593 Base-Backbone interact. energy: -0.000 local terms energy: -161.170681 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -568.906771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.906771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.172234 (E_RNA) where: Base-Base interactions energy: -423.261 where: short stacking energy: -157.795 Base-Backbone interact. energy: -0.001 local terms energy: -145.910954 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -563.771679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.771679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.232576 (E_RNA) where: Base-Base interactions energy: -414.598 where: short stacking energy: -155.106 Base-Backbone interact. energy: -0.007 local terms energy: -149.794343 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -546.784245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.784245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.014530 (E_RNA) where: Base-Base interactions energy: -424.588 where: short stacking energy: -163.528 Base-Backbone interact. energy: -0.039 local terms energy: -122.386674 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -555.756172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.756172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.290399 (E_RNA) where: Base-Base interactions energy: -410.023 where: short stacking energy: -155.472 Base-Backbone interact. energy: -0.006 local terms energy: -146.261155 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -558.157936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.157936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.757731 (E_RNA) where: Base-Base interactions energy: -418.906 where: short stacking energy: -156.887 Base-Backbone interact. energy: -0.124 local terms energy: -139.727692 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -49.842 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: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -478.256360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.256360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.114651 (E_RNA) where: Base-Base interactions energy: -350.118 where: short stacking energy: -121.948 Base-Backbone interact. energy: -0.250 local terms energy: -130.746475 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -603.209122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.209122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.235854 (E_RNA) where: Base-Base interactions energy: -438.588 where: short stacking energy: -168.717 Base-Backbone interact. energy: -0.042 local terms energy: -164.606028 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -50.031 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: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -605.000520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.000520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.216284 (E_RNA) where: Base-Base interactions energy: -436.339 where: short stacking energy: -167.966 Base-Backbone interact. energy: -0.005 local terms energy: -168.872585 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -51.291 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: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -594.505562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.505562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.670684 (E_RNA) where: Base-Base interactions energy: -434.385 where: short stacking energy: -168.242 Base-Backbone interact. energy: -0.000 local terms energy: -160.285171 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -49.286 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: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -578.383319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.383319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.589849 (E_RNA) where: Base-Base interactions energy: -421.934 where: short stacking energy: -161.875 Base-Backbone interact. energy: -0.001 local terms energy: -156.654727 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -51.231 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: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -585.926061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.926061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.161499 (E_RNA) where: Base-Base interactions energy: -433.020 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.001 local terms energy: -153.140622 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -49.177 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: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -575.587568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.587568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.045919 (E_RNA) where: Base-Base interactions energy: -421.435 where: short stacking energy: -162.410 Base-Backbone interact. energy: -0.004 local terms energy: -154.607032 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -557.513900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.513900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.023444 (E_RNA) where: Base-Base interactions energy: -412.548 where: short stacking energy: -153.776 Base-Backbone interact. energy: -0.001 local terms energy: -145.474091 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -553.077087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.077087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.742818 (E_RNA) where: Base-Base interactions energy: -402.695 where: short stacking energy: -159.675 Base-Backbone interact. energy: -0.004 local terms energy: -151.043591 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -550.190621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.190621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.326818 (E_RNA) where: Base-Base interactions energy: -406.065 where: short stacking energy: -149.228 Base-Backbone interact. energy: -0.004 local terms energy: -144.258348 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -48.557 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: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -464.492442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.492442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.068711 (E_RNA) where: Base-Base interactions energy: -342.676 where: short stacking energy: -118.282 Base-Backbone interact. energy: 0.101 local terms energy: -123.493122 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -603.827258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.827258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.014751 (E_RNA) where: Base-Base interactions energy: -437.864 where: short stacking energy: -165.848 Base-Backbone interact. energy: -0.004 local terms energy: -166.684490 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -594.133850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.133850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.527627 (E_RNA) where: Base-Base interactions energy: -436.169 where: short stacking energy: -165.188 Base-Backbone interact. energy: -0.027 local terms energy: -158.381147 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -584.302675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.302675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.904061 (E_RNA) where: Base-Base interactions energy: -423.184 where: short stacking energy: -163.694 Base-Backbone interact. energy: -0.006 local terms energy: -161.713881 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -50.704 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: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -588.895963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.895963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.243739 (E_RNA) where: Base-Base interactions energy: -437.407 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.239 local terms energy: -151.597334 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -585.183738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.183738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.358767 (E_RNA) where: Base-Base interactions energy: -438.207 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.001 local terms energy: -147.555235 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -566.404956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.404956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.736680 (E_RNA) where: Base-Base interactions energy: -421.391 where: short stacking energy: -159.673 Base-Backbone interact. energy: -0.001 local terms energy: -145.344052 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -579.086203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.086203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.696810 (E_RNA) where: Base-Base interactions energy: -418.518 where: short stacking energy: -161.617 Base-Backbone interact. energy: -0.001 local terms energy: -161.178010 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -533.188626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.188626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.275461 (E_RNA) where: Base-Base interactions energy: -390.531 where: short stacking energy: -142.831 Base-Backbone interact. energy: -0.240 local terms energy: -142.987964 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -538.726323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.726323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.252135 (E_RNA) where: Base-Base interactions energy: -397.883 where: short stacking energy: -147.510 Base-Backbone interact. energy: -0.003 local terms energy: -141.366284 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -471.854410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.854410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.016904 (E_RNA) where: Base-Base interactions energy: -354.598 where: short stacking energy: -125.673 Base-Backbone interact. energy: 1.308 local terms energy: -120.727347 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -35.735 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -607.735194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.735194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.848408 (E_RNA) where: Base-Base interactions energy: -439.583 where: short stacking energy: -172.718 Base-Backbone interact. energy: -0.044 local terms energy: -168.601956 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -589.455610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.455610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.532892 (E_RNA) where: Base-Base interactions energy: -434.102 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.009 local terms energy: -155.421895 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -596.174312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.174312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.346568 (E_RNA) where: Base-Base interactions energy: -437.242 where: short stacking energy: -171.313 Base-Backbone interact. energy: -0.026 local terms energy: -159.078129 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -49.743 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: 171 Temperature: 1.050000 Total energy: -581.139678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.139678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.632622 (E_RNA) where: Base-Base interactions energy: -423.929 where: short stacking energy: -161.111 Base-Backbone interact. energy: 3.672 local terms energy: -161.375876 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -51.679 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: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -576.076360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.076360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.245952 (E_RNA) where: Base-Base interactions energy: -418.954 where: short stacking energy: -160.274 Base-Backbone interact. energy: -0.003 local terms energy: -157.288706 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -570.900408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.900408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.087009 (E_RNA) where: Base-Base interactions energy: -427.424 where: short stacking energy: -161.151 Base-Backbone interact. energy: -0.172 local terms energy: -143.490576 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -555.500818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.500818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.568420 (E_RNA) where: Base-Base interactions energy: -410.956 where: short stacking energy: -156.380 Base-Backbone interact. energy: -0.006 local terms energy: -144.606076 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -549.014851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.014851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.442494 (E_RNA) where: Base-Base interactions energy: -407.703 where: short stacking energy: -152.136 Base-Backbone interact. energy: -0.002 local terms energy: -141.737949 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -526.817926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.817926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.904912 (E_RNA) where: Base-Base interactions energy: -393.273 where: short stacking energy: -145.515 Base-Backbone interact. energy: -0.002 local terms energy: -136.332394 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -45.295 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.702 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -460.925290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.925290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.943346 (E_RNA) where: Base-Base interactions energy: -339.078 where: short stacking energy: -127.522 Base-Backbone interact. energy: 0.470 local terms energy: -123.335224 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -605.268452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.268452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.679831 (E_RNA) where: Base-Base interactions energy: -448.396 where: short stacking energy: -175.248 Base-Backbone interact. energy: -0.575 local terms energy: -156.708397 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -51.337 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: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -583.124958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.124958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.274638 (E_RNA) where: Base-Base interactions energy: -438.269 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.005 local terms energy: -145.000247 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -593.631565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.631565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.840925 (E_RNA) where: Base-Base interactions energy: -444.583 where: short stacking energy: -173.095 Base-Backbone interact. energy: -0.002 local terms energy: -149.528709 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -52.357 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -583.648537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.648537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.033211 (E_RNA) where: Base-Base interactions energy: -428.463 where: short stacking energy: -169.024 Base-Backbone interact. energy: -0.001 local terms energy: -155.569729 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -572.486732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.486732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.875841 (E_RNA) where: Base-Base interactions energy: -418.637 where: short stacking energy: -162.571 Base-Backbone interact. energy: -0.082 local terms energy: -154.156566 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -571.867391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.867391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.162767 (E_RNA) where: Base-Base interactions energy: -414.929 where: short stacking energy: -161.555 Base-Backbone interact. energy: -0.001 local terms energy: -157.232951 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -50.321 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: 172 Temperature: 1.200000 Total energy: -565.780912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.780912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.049003 (E_RNA) where: Base-Base interactions energy: -413.459 where: short stacking energy: -157.962 Base-Backbone interact. energy: -0.005 local terms energy: -152.584195 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -50.103 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: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -542.985252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.985252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.106713 (E_RNA) where: Base-Base interactions energy: -415.176 where: short stacking energy: -153.486 Base-Backbone interact. energy: -0.003 local terms energy: -127.927081 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -43.987 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: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -545.439034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.439034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.920297 (E_RNA) where: Base-Base interactions energy: -406.595 where: short stacking energy: -154.829 Base-Backbone interact. energy: -0.008 local terms energy: -139.317389 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -48.984 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: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -451.604454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.604454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.937796 (E_RNA) where: Base-Base interactions energy: -348.091 where: short stacking energy: -131.710 Base-Backbone interact. energy: 2.916 local terms energy: -111.762497 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -10.130 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -609.395826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.395826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.704894 (E_RNA) where: Base-Base interactions energy: -433.804 where: short stacking energy: -173.991 Base-Backbone interact. energy: -0.005 local terms energy: -175.895859 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -51.793 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: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -595.879422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.879422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.193894 (E_RNA) where: Base-Base interactions energy: -432.928 where: short stacking energy: -166.282 Base-Backbone interact. energy: -0.001 local terms energy: -163.264299 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -596.444768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.444768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.539038 (E_RNA) where: Base-Base interactions energy: -435.887 where: short stacking energy: -170.071 Base-Backbone interact. energy: -0.491 local terms energy: -160.160629 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -583.189663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.189663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.314288 (E_RNA) where: Base-Base interactions energy: -433.943 where: short stacking energy: -166.759 Base-Backbone interact. energy: -0.001 local terms energy: -149.370232 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -574.368745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.368745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.838931 (E_RNA) where: Base-Base interactions energy: -422.055 where: short stacking energy: -161.283 Base-Backbone interact. energy: -0.003 local terms energy: -152.780584 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -562.976060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.976060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.273218 (E_RNA) where: Base-Base interactions energy: -409.482 where: short stacking energy: -157.283 Base-Backbone interact. energy: -0.009 local terms energy: -153.781981 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -570.613563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.613563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.139369 (E_RNA) where: Base-Base interactions energy: -418.763 where: short stacking energy: -161.898 Base-Backbone interact. energy: -0.001 local terms energy: -152.375597 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -50.259 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: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -539.712622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.712622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.360453 (E_RNA) where: Base-Base interactions energy: -392.741 where: short stacking energy: -148.739 Base-Backbone interact. energy: -0.001 local terms energy: -149.671336 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.052 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -538.605282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.605282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.196282 (E_RNA) where: Base-Base interactions energy: -400.414 where: short stacking energy: -152.482 Base-Backbone interact. energy: -0.044 local terms energy: -138.738215 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -475.286952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.286952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.087444 (E_RNA) where: Base-Base interactions energy: -340.307 where: short stacking energy: -122.003 Base-Backbone interact. energy: 0.019 local terms energy: -135.798924 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -34.520 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -613.361344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.361344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.433960 (E_RNA) where: Base-Base interactions energy: -446.425 where: short stacking energy: -169.961 Base-Backbone interact. energy: -0.000 local terms energy: -167.009164 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -53.451 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: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -587.227041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.227041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.274295 (E_RNA) where: Base-Base interactions energy: -427.001 where: short stacking energy: -164.779 Base-Backbone interact. energy: -0.017 local terms energy: -160.376528 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -595.213331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.213331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.671212 (E_RNA) where: Base-Base interactions energy: -437.348 where: short stacking energy: -171.189 Base-Backbone interact. energy: -0.166 local terms energy: -158.157079 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -52.140 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -584.833426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.833426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.170174 (E_RNA) where: Base-Base interactions energy: -420.155 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.156 local terms energy: -164.981160 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -579.559001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.559001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.619928 (E_RNA) where: Base-Base interactions energy: -433.695 where: short stacking energy: -162.999 Base-Backbone interact. energy: -0.134 local terms energy: -145.791380 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -571.365994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.365994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.642883 (E_RNA) where: Base-Base interactions energy: -428.323 where: short stacking energy: -165.448 Base-Backbone interact. energy: -0.021 local terms energy: -143.298050 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -49.052 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: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -555.742687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.742687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.219293 (E_RNA) where: Base-Base interactions energy: -413.486 where: short stacking energy: -155.932 Base-Backbone interact. energy: -0.001 local terms energy: -142.732165 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -567.567336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.567336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.900813 (E_RNA) where: Base-Base interactions energy: -412.639 where: short stacking energy: -157.590 Base-Backbone interact. energy: -0.002 local terms energy: -155.258846 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -48.025 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: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -557.919946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.919946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.168515 (E_RNA) where: Base-Base interactions energy: -410.768 where: short stacking energy: -155.690 Base-Backbone interact. energy: -0.158 local terms energy: -147.242729 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -48.156 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: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -457.135663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.135663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.422762 (E_RNA) where: Base-Base interactions energy: -335.901 where: short stacking energy: -121.347 Base-Backbone interact. energy: -0.151 local terms energy: -125.371216 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -603.251322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.251322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.284604 (E_RNA) where: Base-Base interactions energy: -432.936 where: short stacking energy: -172.257 Base-Backbone interact. energy: -0.005 local terms energy: -170.343896 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -609.000637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.000637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.085343 (E_RNA) where: Base-Base interactions energy: -434.647 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.002 local terms energy: -174.456904 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -577.324049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.324049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.557579 (E_RNA) where: Base-Base interactions energy: -431.773 where: short stacking energy: -164.020 Base-Backbone interact. energy: -0.015 local terms energy: -148.714749 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.946 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -582.929706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.929706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.139729 (E_RNA) where: Base-Base interactions energy: -432.356 where: short stacking energy: -165.178 Base-Backbone interact. energy: -0.000 local terms energy: -150.782944 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -48.864 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: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -576.761844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.761844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.862156 (E_RNA) where: Base-Base interactions energy: -419.846 where: short stacking energy: -159.610 Base-Backbone interact. energy: -0.001 local terms energy: -157.014853 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -49.814 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: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -574.240377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.240377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.530396 (E_RNA) where: Base-Base interactions energy: -414.523 where: short stacking energy: -157.353 Base-Backbone interact. energy: -0.004 local terms energy: -160.003456 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -557.041567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.041567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.662667 (E_RNA) where: Base-Base interactions energy: -407.088 where: short stacking energy: -156.523 Base-Backbone interact. energy: -0.001 local terms energy: -150.573747 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -47.277 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: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -556.299046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.299046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.341594 (E_RNA) where: Base-Base interactions energy: -415.863 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.004 local terms energy: -140.474888 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -48.208 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: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -564.003891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.003891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.210549 (E_RNA) where: Base-Base interactions energy: -413.483 where: short stacking energy: -155.248 Base-Backbone interact. energy: -0.001 local terms energy: -150.726644 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -468.116486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.116486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.851828 (E_RNA) where: Base-Base interactions energy: -361.165 where: short stacking energy: -139.108 Base-Backbone interact. energy: 1.520 local terms energy: -112.206932 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -36.531 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: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -603.421944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.421944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.532781 (E_RNA) where: Base-Base interactions energy: -440.312 where: short stacking energy: -168.778 Base-Backbone interact. energy: -0.002 local terms energy: -163.219036 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -602.337338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.337338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.583329 (E_RNA) where: Base-Base interactions energy: -439.320 where: short stacking energy: -171.653 Base-Backbone interact. energy: -0.000 local terms energy: -163.262723 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -51.646 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: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -592.854723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.854723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.159633 (E_RNA) where: Base-Base interactions energy: -437.243 where: short stacking energy: -170.679 Base-Backbone interact. energy: -0.042 local terms energy: -155.874902 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -571.847032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.847032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.376380 (E_RNA) where: Base-Base interactions energy: -412.462 where: short stacking energy: -156.221 Base-Backbone interact. energy: 0.898 local terms energy: -160.872691 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -580.338154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.338154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.686006 (E_RNA) where: Base-Base interactions energy: -426.137 where: short stacking energy: -166.328 Base-Backbone interact. energy: -0.001 local terms energy: -154.548418 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -570.495890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.495890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.801741 (E_RNA) where: Base-Base interactions energy: -428.374 where: short stacking energy: -165.060 Base-Backbone interact. energy: -0.006 local terms energy: -142.421651 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -49.261 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: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -560.994900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.994900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.603718 (E_RNA) where: Base-Base interactions energy: -417.130 where: short stacking energy: -157.077 Base-Backbone interact. energy: -0.002 local terms energy: -144.472426 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -47.552 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: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -558.698980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.698980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.781713 (E_RNA) where: Base-Base interactions energy: -423.229 where: short stacking energy: -164.239 Base-Backbone interact. energy: -0.002 local terms energy: -136.550461 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -10.993 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -533.992734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.992734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.119049 (E_RNA) where: Base-Base interactions energy: -390.737 where: short stacking energy: -152.579 Base-Backbone interact. energy: -0.032 local terms energy: -143.350649 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -44.620 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: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -466.312841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.312841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.881879 (E_RNA) where: Base-Base interactions energy: -354.137 where: short stacking energy: -140.276 Base-Backbone interact. energy: -0.339 local terms energy: -113.406413 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -12.098 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -607.314821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.314821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.573478 (E_RNA) where: Base-Base interactions energy: -438.528 where: short stacking energy: -165.459 Base-Backbone interact. energy: 0.538 local terms energy: -169.582881 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -52.878 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: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -600.734294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.734294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.039631 (E_RNA) where: Base-Base interactions energy: -429.383 where: short stacking energy: -168.183 Base-Backbone interact. energy: 0.877 local terms energy: -172.853815 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -582.793672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.793672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.833374 (E_RNA) where: Base-Base interactions energy: -428.439 where: short stacking energy: -157.560 Base-Backbone interact. energy: -0.002 local terms energy: -154.393195 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -592.311510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.311510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.324250 (E_RNA) where: Base-Base interactions energy: -439.556 where: short stacking energy: -169.646 Base-Backbone interact. energy: -0.005 local terms energy: -152.763084 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -565.720210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.720210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.979145 (E_RNA) where: Base-Base interactions energy: -414.982 where: short stacking energy: -152.090 Base-Backbone interact. energy: -0.010 local terms energy: -150.987129 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -569.009976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.009976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.209221 (E_RNA) where: Base-Base interactions energy: -411.136 where: short stacking energy: -155.686 Base-Backbone interact. energy: -0.000 local terms energy: -158.073371 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -49.260 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: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -552.017609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.017609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.238182 (E_RNA) where: Base-Base interactions energy: -412.013 where: short stacking energy: -154.518 Base-Backbone interact. energy: -0.001 local terms energy: -140.224530 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -563.455856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.455856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.761347 (E_RNA) where: Base-Base interactions energy: -413.546 where: short stacking energy: -154.593 Base-Backbone interact. energy: -0.001 local terms energy: -151.412831 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -546.437387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.437387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.246963 (E_RNA) where: Base-Base interactions energy: -407.718 where: short stacking energy: -154.568 Base-Backbone interact. energy: -0.245 local terms energy: -139.284701 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -476.390898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.390898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.414958 (E_RNA) where: Base-Base interactions energy: -358.747 where: short stacking energy: -133.813 Base-Backbone interact. energy: 3.943 local terms energy: -123.610540 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -606.453013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.453013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.646676 (E_RNA) where: Base-Base interactions energy: -440.499 where: short stacking energy: -170.711 Base-Backbone interact. energy: -0.005 local terms energy: -166.535077 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -600.819103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.819103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.860412 (E_RNA) where: Base-Base interactions energy: -441.100 where: short stacking energy: -172.433 Base-Backbone interact. energy: -0.044 local terms energy: -159.716886 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -589.288297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.288297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.733515 (E_RNA) where: Base-Base interactions energy: -425.146 where: short stacking energy: -164.469 Base-Backbone interact. energy: -0.012 local terms energy: -164.576221 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -583.252132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.252132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.856633 (E_RNA) where: Base-Base interactions energy: -428.814 where: short stacking energy: -162.690 Base-Backbone interact. energy: -0.008 local terms energy: -155.034229 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -48.462 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: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -578.697804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.697804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.802348 (E_RNA) where: Base-Base interactions energy: -431.005 where: short stacking energy: -158.008 Base-Backbone interact. energy: -0.003 local terms energy: -147.793876 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -49.248 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: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -560.043421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.043421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.743254 (E_RNA) where: Base-Base interactions energy: -407.953 where: short stacking energy: -155.942 Base-Backbone interact. energy: -0.029 local terms energy: -154.409114 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -563.776139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.776139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.856691 (E_RNA) where: Base-Base interactions energy: -419.071 where: short stacking energy: -158.594 Base-Backbone interact. energy: -0.002 local terms energy: -144.783608 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -48.488 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: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -576.112605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.112605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.512730 (E_RNA) where: Base-Base interactions energy: -426.687 where: short stacking energy: -165.636 Base-Backbone interact. energy: -0.239 local terms energy: -149.586395 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -50.737 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: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -568.921800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.921800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.079528 (E_RNA) where: Base-Base interactions energy: -417.568 where: short stacking energy: -158.546 Base-Backbone interact. energy: -0.001 local terms energy: -151.510215 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -48.761 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: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -478.268299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.268299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.189493 (E_RNA) where: Base-Base interactions energy: -357.929 where: short stacking energy: -131.753 Base-Backbone interact. energy: -0.819 local terms energy: -123.441122 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -608.873853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.873853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.066067 (E_RNA) where: Base-Base interactions energy: -442.633 where: short stacking energy: -170.765 Base-Backbone interact. energy: -0.001 local terms energy: -166.431472 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -49.198 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: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -599.387352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.387352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.803343 (E_RNA) where: Base-Base interactions energy: -434.189 where: short stacking energy: -173.440 Base-Backbone interact. energy: -0.001 local terms energy: -165.613443 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -592.348912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.348912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.504426 (E_RNA) where: Base-Base interactions energy: -429.343 where: short stacking energy: -170.400 Base-Backbone interact. energy: -0.002 local terms energy: -163.159496 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -51.815 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: 179 Temperature: 1.050000 Total energy: -595.418794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.418794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.755634 (E_RNA) where: Base-Base interactions energy: -433.131 where: short stacking energy: -166.183 Base-Backbone interact. energy: -0.010 local terms energy: -162.613909 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -585.779408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.779408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.898056 (E_RNA) where: Base-Base interactions energy: -431.632 where: short stacking energy: -163.424 Base-Backbone interact. energy: -0.002 local terms energy: -154.263330 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -48.473 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: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -569.822113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.822113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.355012 (E_RNA) where: Base-Base interactions energy: -415.179 where: short stacking energy: -157.816 Base-Backbone interact. energy: -0.002 local terms energy: -155.174436 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -568.362637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.362637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.686875 (E_RNA) where: Base-Base interactions energy: -429.528 where: short stacking energy: -163.851 Base-Backbone interact. energy: -0.053 local terms energy: -139.105342 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -49.063 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: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -554.240937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.240937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.975103 (E_RNA) where: Base-Base interactions energy: -420.200 where: short stacking energy: -167.465 Base-Backbone interact. energy: -0.003 local terms energy: -134.771919 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -49.290 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: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -556.890514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.890514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.209637 (E_RNA) where: Base-Base interactions energy: -419.325 where: short stacking energy: -161.082 Base-Backbone interact. energy: -0.001 local terms energy: -137.884371 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -473.478646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.478646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.750821 (E_RNA) where: Base-Base interactions energy: -360.753 where: short stacking energy: -140.123 Base-Backbone interact. energy: -0.169 local terms energy: -117.828965 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -36.790 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: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -599.916128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.916128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.295817 (E_RNA) where: Base-Base interactions energy: -435.828 where: short stacking energy: -168.309 Base-Backbone interact. energy: -0.001 local terms energy: -164.466604 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -50.807 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: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -599.001613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.001613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.304208 (E_RNA) where: Base-Base interactions energy: -429.331 where: short stacking energy: -166.204 Base-Backbone interact. energy: -0.001 local terms energy: -169.971886 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -597.006487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.006487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.328301 (E_RNA) where: Base-Base interactions energy: -430.022 where: short stacking energy: -163.389 Base-Backbone interact. energy: 0.137 local terms energy: -167.442982 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -595.766994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.766994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.189040 (E_RNA) where: Base-Base interactions energy: -432.439 where: short stacking energy: -169.756 Base-Backbone interact. energy: -0.044 local terms energy: -163.705256 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -48.851 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: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -576.983222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.983222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.272118 (E_RNA) where: Base-Base interactions energy: -416.019 where: short stacking energy: -159.780 Base-Backbone interact. energy: -0.003 local terms energy: -161.250216 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -576.786004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.786004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.396730 (E_RNA) where: Base-Base interactions energy: -426.235 where: short stacking energy: -165.029 Base-Backbone interact. energy: -0.002 local terms energy: -151.160129 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -49.044 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: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -554.189428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.189428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.900527 (E_RNA) where: Base-Base interactions energy: -414.731 where: short stacking energy: -161.377 Base-Backbone interact. energy: -0.011 local terms energy: -140.158974 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -551.564674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.564674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.855910 (E_RNA) where: Base-Base interactions energy: -406.695 where: short stacking energy: -156.632 Base-Backbone interact. energy: -0.039 local terms energy: -145.121683 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -545.526904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.526904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.834948 (E_RNA) where: Base-Base interactions energy: -414.772 where: short stacking energy: -156.410 Base-Backbone interact. energy: -0.003 local terms energy: -131.060134 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -47.117 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: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -469.233689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.233689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.533902 (E_RNA) where: Base-Base interactions energy: -352.116 where: short stacking energy: -130.472 Base-Backbone interact. energy: 2.186 local terms energy: -120.603820 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -32.892 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -607.154497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.154497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.482420 (E_RNA) where: Base-Base interactions energy: -435.823 where: short stacking energy: -171.385 Base-Backbone interact. energy: -0.001 local terms energy: -171.658467 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -51.986 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: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -616.349959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.349959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.412399 (E_RNA) where: Base-Base interactions energy: -444.936 where: short stacking energy: -171.987 Base-Backbone interact. energy: -0.294 local terms energy: -171.182507 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -599.819881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.819881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.235384 (E_RNA) where: Base-Base interactions energy: -431.909 where: short stacking energy: -165.748 Base-Backbone interact. energy: -0.001 local terms energy: -168.325218 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -592.354319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.354319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.507456 (E_RNA) where: Base-Base interactions energy: -427.681 where: short stacking energy: -164.782 Base-Backbone interact. energy: -0.001 local terms energy: -164.825440 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -590.953753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.953753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.041106 (E_RNA) where: Base-Base interactions energy: -433.673 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.001 local terms energy: -157.367369 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -50.576 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: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -575.427172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.427172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.752689 (E_RNA) where: Base-Base interactions energy: -417.736 where: short stacking energy: -156.342 Base-Backbone interact. energy: -0.001 local terms energy: -158.015542 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -561.325968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.325968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.806235 (E_RNA) where: Base-Base interactions energy: -406.322 where: short stacking energy: -151.165 Base-Backbone interact. energy: -0.007 local terms energy: -155.476796 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -48.242 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: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -549.475184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.475184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.891125 (E_RNA) where: Base-Base interactions energy: -413.303 where: short stacking energy: -158.574 Base-Backbone interact. energy: -0.361 local terms energy: -136.226902 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -538.014137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.014137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.674922 (E_RNA) where: Base-Base interactions energy: -388.763 where: short stacking energy: -152.690 Base-Backbone interact. energy: -0.059 local terms energy: -152.458875 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.606 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -460.186301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.186301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.079858 (E_RNA) where: Base-Base interactions energy: -339.093 where: short stacking energy: -124.239 Base-Backbone interact. energy: 1.063 local terms energy: -124.049856 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 1.894 (S_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: 182 Temperature: 0.900000 Total energy: -601.761200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.761200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.848752 (E_RNA) where: Base-Base interactions energy: -442.971 where: short stacking energy: -173.189 Base-Backbone interact. energy: -0.282 local terms energy: -158.595493 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -598.084475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.084475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.306097 (E_RNA) where: Base-Base interactions energy: -433.777 where: short stacking energy: -171.746 Base-Backbone interact. energy: -0.003 local terms energy: -164.525783 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -49.148 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: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -596.978800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.978800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.277171 (E_RNA) where: Base-Base interactions energy: -439.241 where: short stacking energy: -174.446 Base-Backbone interact. energy: 0.343 local terms energy: -158.379024 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -51.674 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: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -587.064278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.064278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.460497 (E_RNA) where: Base-Base interactions energy: -433.248 where: short stacking energy: -167.392 Base-Backbone interact. energy: -0.004 local terms energy: -154.208518 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -580.963717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.963717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.302948 (E_RNA) where: Base-Base interactions energy: -424.389 where: short stacking energy: -165.458 Base-Backbone interact. energy: -0.239 local terms energy: -156.930093 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.339 (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: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -565.650163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.650163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.832721 (E_RNA) where: Base-Base interactions energy: -423.515 where: short stacking energy: -160.410 Base-Backbone interact. energy: -0.001 local terms energy: -142.316651 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -565.878849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.878849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.329223 (E_RNA) where: Base-Base interactions energy: -415.204 where: short stacking energy: -155.389 Base-Backbone interact. energy: -0.258 local terms energy: -151.269490 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -545.894630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.894630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.907932 (E_RNA) where: Base-Base interactions energy: -397.946 where: short stacking energy: -152.737 Base-Backbone interact. energy: -0.001 local terms energy: -150.381493 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -532.422574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.422574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.026318 (E_RNA) where: Base-Base interactions energy: -391.748 where: short stacking energy: -148.605 Base-Backbone interact. energy: -0.001 local terms energy: -144.785077 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.508 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -444.886479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.886479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.992903 (E_RNA) where: Base-Base interactions energy: -332.356 where: short stacking energy: -117.678 Base-Backbone interact. energy: 3.373 local terms energy: -119.010632 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -33.339 Dist. restrs. and SS energy: 3.106 (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: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -599.215024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.215024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.406431 (E_RNA) where: Base-Base interactions energy: -440.473 where: short stacking energy: -172.974 Base-Backbone interact. energy: -0.007 local terms energy: -158.926352 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -52.993 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -605.195911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.195911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.589157 (E_RNA) where: Base-Base interactions energy: -434.183 where: short stacking energy: -167.794 Base-Backbone interact. energy: -0.001 local terms energy: -171.405190 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -597.873812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.873812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.998563 (E_RNA) where: Base-Base interactions energy: -436.453 where: short stacking energy: -169.427 Base-Backbone interact. energy: -0.010 local terms energy: -161.536205 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -581.202217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.202217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.290094 (E_RNA) where: Base-Base interactions energy: -422.553 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.000 local terms energy: -159.146839 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -581.276906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.276906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.464797 (E_RNA) where: Base-Base interactions energy: -420.418 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.044 local terms energy: -161.003424 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -560.898007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.898007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.232619 (E_RNA) where: Base-Base interactions energy: -410.300 where: short stacking energy: -150.771 Base-Backbone interact. energy: -0.003 local terms energy: -152.334107 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -563.085895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.085895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.489453 (E_RNA) where: Base-Base interactions energy: -418.479 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.467 local terms energy: -145.542909 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -541.468767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.468767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.813828 (E_RNA) where: Base-Base interactions energy: -409.395 where: short stacking energy: -158.304 Base-Backbone interact. energy: -0.010 local terms energy: -133.247804 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -529.121274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.121274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.008753 (E_RNA) where: Base-Base interactions energy: -397.809 where: short stacking energy: -152.739 Base-Backbone interact. energy: -0.145 local terms energy: -133.514194 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -427.085080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.085080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.925333 (E_RNA) where: Base-Base interactions energy: -326.222 where: short stacking energy: -117.049 Base-Backbone interact. energy: 5.052 local terms energy: -108.755860 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -27.857 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -603.363398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.363398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.572341 (E_RNA) where: Base-Base interactions energy: -447.532 where: short stacking energy: -175.145 Base-Backbone interact. energy: -0.001 local terms energy: -156.039044 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -588.887933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.887933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.138254 (E_RNA) where: Base-Base interactions energy: -437.880 where: short stacking energy: -167.870 Base-Backbone interact. energy: 2.024 local terms energy: -153.282825 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -49.055 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: 184 Temperature: 1.000000 Total energy: -587.392939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.392939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.624866 (E_RNA) where: Base-Base interactions energy: -431.209 where: short stacking energy: -165.490 Base-Backbone interact. energy: -0.003 local terms energy: -156.412968 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -51.380 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: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -580.938887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.938887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.507726 (E_RNA) where: Base-Base interactions energy: -427.412 where: short stacking energy: -163.992 Base-Backbone interact. energy: -0.002 local terms energy: -154.240301 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.569 (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: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -586.972451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.972451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.166825 (E_RNA) where: Base-Base interactions energy: -424.340 where: short stacking energy: -163.111 Base-Backbone interact. energy: 2.827 local terms energy: -165.653941 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -562.984714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.984714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.389133 (E_RNA) where: Base-Base interactions energy: -418.939 where: short stacking energy: -156.994 Base-Backbone interact. energy: -0.080 local terms energy: -145.141305 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -565.859850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.859850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.485960 (E_RNA) where: Base-Base interactions energy: -416.497 where: short stacking energy: -163.657 Base-Backbone interact. energy: -0.003 local terms energy: -149.985952 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -553.632355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.632355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.242295 (E_RNA) where: Base-Base interactions energy: -409.759 where: short stacking energy: -154.946 Base-Backbone interact. energy: -0.001 local terms energy: -144.482303 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -528.580077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.580077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.941981 (E_RNA) where: Base-Base interactions energy: -396.730 where: short stacking energy: -146.910 Base-Backbone interact. energy: -0.008 local terms energy: -132.204203 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -440.979871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.979871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.667171 (E_RNA) where: Base-Base interactions energy: -330.045 where: short stacking energy: -114.868 Base-Backbone interact. energy: -0.282 local terms energy: -113.340471 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -602.774920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.774920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.449301 (E_RNA) where: Base-Base interactions energy: -436.307 where: short stacking energy: -170.140 Base-Backbone interact. energy: -0.165 local terms energy: -166.977034 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -51.295 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: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -602.870548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.870548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.966516 (E_RNA) where: Base-Base interactions energy: -436.712 where: short stacking energy: -172.090 Base-Backbone interact. energy: -0.082 local terms energy: -166.172778 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -51.234 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: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -602.738429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.738429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.852771 (E_RNA) where: Base-Base interactions energy: -437.158 where: short stacking energy: -168.425 Base-Backbone interact. energy: -0.083 local terms energy: -165.611521 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -580.238305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.238305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.421693 (E_RNA) where: Base-Base interactions energy: -422.619 where: short stacking energy: -160.238 Base-Backbone interact. energy: -0.018 local terms energy: -157.785391 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -50.915 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: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -572.593368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.593368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.833188 (E_RNA) where: Base-Base interactions energy: -412.948 where: short stacking energy: -158.554 Base-Backbone interact. energy: -0.287 local terms energy: -159.598208 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -559.389091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.389091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.652737 (E_RNA) where: Base-Base interactions energy: -411.297 where: short stacking energy: -155.124 Base-Backbone interact. energy: -0.001 local terms energy: -148.842045 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.264 (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: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -545.962265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.962265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.540598 (E_RNA) where: Base-Base interactions energy: -409.713 where: short stacking energy: -161.292 Base-Backbone interact. energy: 0.235 local terms energy: -137.343541 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -527.945358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.945358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.504301 (E_RNA) where: Base-Base interactions energy: -394.031 where: short stacking energy: -151.389 Base-Backbone interact. energy: 0.494 local terms energy: -134.967226 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -44.384 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: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -539.934046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.934046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.079680 (E_RNA) where: Base-Base interactions energy: -404.116 where: short stacking energy: -153.650 Base-Backbone interact. energy: -0.123 local terms energy: -135.840582 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -428.163587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.163587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.285126 (E_RNA) where: Base-Base interactions energy: -320.788 where: short stacking energy: -127.245 Base-Backbone interact. energy: -0.302 local terms energy: -110.195390 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -607.082120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.082120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.358106 (E_RNA) where: Base-Base interactions energy: -437.136 where: short stacking energy: -167.491 Base-Backbone interact. energy: -0.172 local terms energy: -170.050526 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -602.662168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.662168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.830892 (E_RNA) where: Base-Base interactions energy: -431.804 where: short stacking energy: -169.209 Base-Backbone interact. energy: -0.001 local terms energy: -171.026090 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -48.706 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: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -593.323372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.323372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.647923 (E_RNA) where: Base-Base interactions energy: -443.616 where: short stacking energy: -171.802 Base-Backbone interact. energy: -0.041 local terms energy: -149.990350 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -574.798990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.798990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.428535 (E_RNA) where: Base-Base interactions energy: -426.243 where: short stacking energy: -167.670 Base-Backbone interact. energy: -0.003 local terms energy: -149.182192 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -49.631 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: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -574.477222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.477222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.894535 (E_RNA) where: Base-Base interactions energy: -423.923 where: short stacking energy: -162.693 Base-Backbone interact. energy: -0.001 local terms energy: -151.067293 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.417 (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: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -580.141093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.141093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.414647 (E_RNA) where: Base-Base interactions energy: -432.125 where: short stacking energy: -166.777 Base-Backbone interact. energy: -0.587 local terms energy: -147.701868 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -548.916657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.916657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.294699 (E_RNA) where: Base-Base interactions energy: -410.054 where: short stacking energy: -154.844 Base-Backbone interact. energy: -0.405 local terms energy: -140.091397 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -44.165 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -552.974367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.974367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.421855 (E_RNA) where: Base-Base interactions energy: -407.156 where: short stacking energy: -157.982 Base-Backbone interact. energy: -0.001 local terms energy: -146.411206 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -550.768717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.768717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.064481 (E_RNA) where: Base-Base interactions energy: -411.737 where: short stacking energy: -156.960 Base-Backbone interact. energy: -0.002 local terms energy: -139.359532 where: bonds (distance) C4'-P energy: -12.030 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -427.709796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.709796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.559793 (E_RNA) where: Base-Base interactions energy: -321.067 where: short stacking energy: -118.396 Base-Backbone interact. energy: 10.042 local terms energy: -119.534500 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -32.740 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -602.835845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.835845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.901595 (E_RNA) where: Base-Base interactions energy: -436.062 where: short stacking energy: -172.914 Base-Backbone interact. energy: -0.044 local terms energy: -166.795507 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -52.588 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -602.174449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.174449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.339692 (E_RNA) where: Base-Base interactions energy: -438.217 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.000 local terms energy: -164.906563 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -590.668580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.668580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.208552 (E_RNA) where: Base-Base interactions energy: -426.991 where: short stacking energy: -169.940 Base-Backbone interact. energy: -0.005 local terms energy: -164.212660 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -36.916 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -52.493 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -585.735385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.735385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.353339 (E_RNA) where: Base-Base interactions energy: -423.113 where: short stacking energy: -158.802 Base-Backbone interact. energy: -0.004 local terms energy: -163.236346 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -573.073081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.073081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.546974 (E_RNA) where: Base-Base interactions energy: -418.645 where: short stacking energy: -163.086 Base-Backbone interact. energy: -0.056 local terms energy: -154.846003 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -539.681426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.681426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.918025 (E_RNA) where: Base-Base interactions energy: -403.309 where: short stacking energy: -153.504 Base-Backbone interact. energy: 0.605 local terms energy: -137.214319 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -573.215264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.215264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.448393 (E_RNA) where: Base-Base interactions energy: -419.313 where: short stacking energy: -153.513 Base-Backbone interact. energy: -0.001 local terms energy: -154.134111 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -48.858 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: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -564.775512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.775512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.218204 (E_RNA) where: Base-Base interactions energy: -410.916 where: short stacking energy: -159.928 Base-Backbone interact. energy: -0.003 local terms energy: -154.298859 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -541.822967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.822967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.165397 (E_RNA) where: Base-Base interactions energy: -393.710 where: short stacking energy: -145.956 Base-Backbone interact. energy: -0.005 local terms energy: -148.449706 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -47.194 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: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -423.686389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.686389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.364039 (E_RNA) where: Base-Base interactions energy: -315.976 where: short stacking energy: -115.617 Base-Backbone interact. energy: -0.295 local terms energy: -114.092120 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: 6.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -604.759535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.759535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.011873 (E_RNA) where: Base-Base interactions energy: -440.089 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.000 local terms energy: -164.922928 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -51.184 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: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -591.206676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.206676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.468717 (E_RNA) where: Base-Base interactions energy: -435.638 where: short stacking energy: -169.673 Base-Backbone interact. energy: -0.001 local terms energy: -155.829231 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -593.377468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.377468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.772112 (E_RNA) where: Base-Base interactions energy: -432.750 where: short stacking energy: -166.544 Base-Backbone interact. energy: -0.042 local terms energy: -160.979970 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -51.716 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: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -590.743220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.743220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.097712 (E_RNA) where: Base-Base interactions energy: -429.675 where: short stacking energy: -166.819 Base-Backbone interact. energy: -0.001 local terms energy: -161.422320 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -579.475137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.475137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.692790 (E_RNA) where: Base-Base interactions energy: -422.796 where: short stacking energy: -159.032 Base-Backbone interact. energy: -0.047 local terms energy: -156.849828 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -49.687 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: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -554.608954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.608954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.418565 (E_RNA) where: Base-Base interactions energy: -406.150 where: short stacking energy: -157.357 Base-Backbone interact. energy: -0.219 local terms energy: -149.049546 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -44.484 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -573.917962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.917962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.070555 (E_RNA) where: Base-Base interactions energy: -424.632 where: short stacking energy: -162.268 Base-Backbone interact. energy: -0.041 local terms energy: -149.396919 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -49.110 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: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -568.621994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.621994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.829355 (E_RNA) where: Base-Base interactions energy: -424.720 where: short stacking energy: -166.147 Base-Backbone interact. energy: -0.001 local terms energy: -144.109096 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -541.806718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.806718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.582543 (E_RNA) where: Base-Base interactions energy: -399.136 where: short stacking energy: -151.223 Base-Backbone interact. energy: -0.245 local terms energy: -143.201079 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -47.524 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: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -435.168900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.168900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.151011 (E_RNA) where: Base-Base interactions energy: -310.036 where: short stacking energy: -113.669 Base-Backbone interact. energy: -0.701 local terms energy: -128.413508 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -33.169 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -598.227615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.227615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.499695 (E_RNA) where: Base-Base interactions energy: -428.968 where: short stacking energy: -163.648 Base-Backbone interact. energy: -0.042 local terms energy: -169.489589 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -53.099 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -597.638820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.638820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.901206 (E_RNA) where: Base-Base interactions energy: -439.829 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.001 local terms energy: -158.215846 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -589.968445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.968445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.476649 (E_RNA) where: Base-Base interactions energy: -424.684 where: short stacking energy: -162.793 Base-Backbone interact. energy: -0.211 local terms energy: -165.580890 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -585.654134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.654134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.252129 (E_RNA) where: Base-Base interactions energy: -429.868 where: short stacking energy: -165.378 Base-Backbone interact. energy: -0.123 local terms energy: -156.260988 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -578.241299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.241299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.389384 (E_RNA) where: Base-Base interactions energy: -424.914 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.001 local terms energy: -153.474647 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -570.537384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.537384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.037790 (E_RNA) where: Base-Base interactions energy: -420.348 where: short stacking energy: -160.955 Base-Backbone interact. energy: -0.002 local terms energy: -150.688717 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -48.234 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: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -562.803083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.803083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.482703 (E_RNA) where: Base-Base interactions energy: -418.272 where: short stacking energy: -161.925 Base-Backbone interact. energy: 1.087 local terms energy: -149.641062 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.343 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -547.671599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.671599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.869975 (E_RNA) where: Base-Base interactions energy: -406.220 where: short stacking energy: -151.519 Base-Backbone interact. energy: -0.002 local terms energy: -141.647893 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -547.841963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.841963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.121896 (E_RNA) where: Base-Base interactions energy: -411.685 where: short stacking energy: -156.054 Base-Backbone interact. energy: -0.001 local terms energy: -136.701225 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -428.519790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.519790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.809765 (E_RNA) where: Base-Base interactions energy: -317.766 where: short stacking energy: -112.203 Base-Backbone interact. energy: -0.072 local terms energy: -113.972199 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -30.504 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -600.884095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.884095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.357167 (E_RNA) where: Base-Base interactions energy: -428.465 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.001 local terms energy: -172.891756 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -49.351 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: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -595.825231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.825231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.080258 (E_RNA) where: Base-Base interactions energy: -431.407 where: short stacking energy: -168.923 Base-Backbone interact. energy: -0.122 local terms energy: -164.550953 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -585.656005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.656005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.035625 (E_RNA) where: Base-Base interactions energy: -431.377 where: short stacking energy: -168.104 Base-Backbone interact. energy: -0.001 local terms energy: -155.534384 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -592.582116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.582116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.824748 (E_RNA) where: Base-Base interactions energy: -430.231 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.123 local terms energy: -163.710983 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -52.459 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -573.536742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.536742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.608206 (E_RNA) where: Base-Base interactions energy: -418.754 where: short stacking energy: -156.298 Base-Backbone interact. energy: -0.031 local terms energy: -154.822906 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -584.446427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.446427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.558420 (E_RNA) where: Base-Base interactions energy: -435.331 where: short stacking energy: -169.095 Base-Backbone interact. energy: -0.157 local terms energy: -149.069701 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -48.008 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: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -564.965012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.965012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.535930 (E_RNA) where: Base-Base interactions energy: -410.514 where: short stacking energy: -156.840 Base-Backbone interact. energy: -0.315 local terms energy: -155.546595 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -554.802862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.802862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.452054 (E_RNA) where: Base-Base interactions energy: -412.823 where: short stacking energy: -155.679 Base-Backbone interact. energy: -0.213 local terms energy: -142.415555 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -46.014 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: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -555.642664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.642664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.167939 (E_RNA) where: Base-Base interactions energy: -415.668 where: short stacking energy: -157.341 Base-Backbone interact. energy: 0.012 local terms energy: -140.511223 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -450.230258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.230258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.166149 (E_RNA) where: Base-Base interactions energy: -314.918 where: short stacking energy: -125.869 Base-Backbone interact. energy: -0.832 local terms energy: -139.415489 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 4.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -603.017140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.017140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.432016 (E_RNA) where: Base-Base interactions energy: -439.920 where: short stacking energy: -172.441 Base-Backbone interact. energy: -0.198 local terms energy: -163.314365 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -49.015 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: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -598.103603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.103603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.262719 (E_RNA) where: Base-Base interactions energy: -440.652 where: short stacking energy: -169.466 Base-Backbone interact. energy: -0.021 local terms energy: -157.590320 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -602.251404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.251404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.536786 (E_RNA) where: Base-Base interactions energy: -431.785 where: short stacking energy: -169.830 Base-Backbone interact. energy: -0.006 local terms energy: -170.745914 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -578.371468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.371468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.787904 (E_RNA) where: Base-Base interactions energy: -421.652 where: short stacking energy: -161.398 Base-Backbone interact. energy: -0.007 local terms energy: -157.129451 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -47.024 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: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -577.497136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.497136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.916389 (E_RNA) where: Base-Base interactions energy: -425.010 where: short stacking energy: -159.957 Base-Backbone interact. energy: -0.002 local terms energy: -152.904953 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -48.648 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: 191 Temperature: 1.150000 Total energy: -557.919040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.919040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.424761 (E_RNA) where: Base-Base interactions energy: -416.223 where: short stacking energy: -158.832 Base-Backbone interact. energy: -0.253 local terms energy: -144.530221 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.506 (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: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -565.475649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.475649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.739077 (E_RNA) where: Base-Base interactions energy: -414.441 where: short stacking energy: -157.820 Base-Backbone interact. energy: -0.011 local terms energy: -151.483197 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -555.642719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.642719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.177006 (E_RNA) where: Base-Base interactions energy: -409.746 where: short stacking energy: -156.825 Base-Backbone interact. energy: -0.026 local terms energy: -146.405332 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -48.952 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: 191 Temperature: 1.300000 Total energy: -551.679948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.679948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.228808 (E_RNA) where: Base-Base interactions energy: -408.814 where: short stacking energy: -153.499 Base-Backbone interact. energy: -0.013 local terms energy: -143.402386 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -47.664 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: 191 Temperature: 1.350000 Total energy: -430.296469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.296469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.880802 (E_RNA) where: Base-Base interactions energy: -318.449 where: short stacking energy: -116.292 Base-Backbone interact. energy: 1.094 local terms energy: -117.526033 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -31.319 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -602.645004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.645004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.761270 (E_RNA) where: Base-Base interactions energy: -438.492 where: short stacking energy: -165.681 Base-Backbone interact. energy: -0.000 local terms energy: -164.269205 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -601.837297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.837297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.167803 (E_RNA) where: Base-Base interactions energy: -436.087 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.006 local terms energy: -166.416437 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -586.425109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.425109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.511069 (E_RNA) where: Base-Base interactions energy: -432.570 where: short stacking energy: -163.786 Base-Backbone interact. energy: 2.976 local terms energy: -156.917423 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -605.006062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.006062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.345002 (E_RNA) where: Base-Base interactions energy: -435.427 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.159 local terms energy: -170.695177 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -582.443040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.443040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.618104 (E_RNA) where: Base-Base interactions energy: -429.117 where: short stacking energy: -163.355 Base-Backbone interact. energy: -0.003 local terms energy: -153.497378 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -50.175 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: 192 Temperature: 1.150000 Total energy: -564.214380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.214380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.144136 (E_RNA) where: Base-Base interactions energy: -423.605 where: short stacking energy: -164.544 Base-Backbone interact. energy: 2.563 local terms energy: -145.196719 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -565.839390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.839390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.373636 (E_RNA) where: Base-Base interactions energy: -417.419 where: short stacking energy: -162.565 Base-Backbone interact. energy: -0.000 local terms energy: -148.954419 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -555.767478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.767478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.086176 (E_RNA) where: Base-Base interactions energy: -423.308 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.003 local terms energy: -132.774660 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -527.339835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.339835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.668462 (E_RNA) where: Base-Base interactions energy: -392.161 where: short stacking energy: -147.426 Base-Backbone interact. energy: -0.141 local terms energy: -135.366034 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -448.840589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.840589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.079810 (E_RNA) where: Base-Base interactions energy: -328.037 where: short stacking energy: -120.441 Base-Backbone interact. energy: -0.240 local terms energy: -124.802948 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -595.269614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.269614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.584914 (E_RNA) where: Base-Base interactions energy: -439.727 where: short stacking energy: -167.152 Base-Backbone interact. energy: -0.001 local terms energy: -155.857537 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -50.133 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: 193 Temperature: 0.950000 Total energy: -593.313280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.313280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.650165 (E_RNA) where: Base-Base interactions energy: -428.714 where: short stacking energy: -168.132 Base-Backbone interact. energy: -0.004 local terms energy: -164.932089 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -600.670601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.670601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.896803 (E_RNA) where: Base-Base interactions energy: -437.372 where: short stacking energy: -169.936 Base-Backbone interact. energy: -0.239 local terms energy: -163.285743 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -50.648 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: 193 Temperature: 1.050000 Total energy: -586.970807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.970807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.435006 (E_RNA) where: Base-Base interactions energy: -424.799 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.831 local terms energy: -161.804168 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -591.734374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.734374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.790764 (E_RNA) where: Base-Base interactions energy: -428.674 where: short stacking energy: -160.739 Base-Backbone interact. energy: 0.065 local terms energy: -163.180934 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -562.590645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.590645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.098272 (E_RNA) where: Base-Base interactions energy: -417.528 where: short stacking energy: -158.358 Base-Backbone interact. energy: -0.046 local terms energy: -146.178494 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.508 (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: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -560.512736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.512736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.772618 (E_RNA) where: Base-Base interactions energy: -418.980 where: short stacking energy: -159.329 Base-Backbone interact. energy: -0.041 local terms energy: -141.820013 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -531.319899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.319899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.763466 (E_RNA) where: Base-Base interactions energy: -409.966 where: short stacking energy: -148.797 Base-Backbone interact. energy: 0.621 local terms energy: -122.418749 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -14.101 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -543.480825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.480825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.952641 (E_RNA) where: Base-Base interactions energy: -412.960 where: short stacking energy: -159.345 Base-Backbone interact. energy: -0.005 local terms energy: -130.987244 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -439.832401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.832401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.719679 (E_RNA) where: Base-Base interactions energy: -334.055 where: short stacking energy: -122.044 Base-Backbone interact. energy: -0.348 local terms energy: -108.316376 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -29.848 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -598.037158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.037158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.122291 (E_RNA) where: Base-Base interactions energy: -436.699 where: short stacking energy: -169.969 Base-Backbone interact. energy: -0.000 local terms energy: -161.422609 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -599.546990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.546990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.791625 (E_RNA) where: Base-Base interactions energy: -432.093 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.157 local terms energy: -167.541986 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -52.126 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: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -593.945640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.945640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.018017 (E_RNA) where: Base-Base interactions energy: -436.979 where: short stacking energy: -160.700 Base-Backbone interact. energy: -0.001 local terms energy: -157.038562 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -589.866601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.866601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.978045 (E_RNA) where: Base-Base interactions energy: -432.714 where: short stacking energy: -168.437 Base-Backbone interact. energy: 0.111 local terms energy: -158.590022 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -578.814340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.814340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.261531 (E_RNA) where: Base-Base interactions energy: -423.256 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.001 local terms energy: -158.543311 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.538 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -572.467774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.467774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.881096 (E_RNA) where: Base-Base interactions energy: -416.028 where: short stacking energy: -163.060 Base-Backbone interact. energy: -0.001 local terms energy: -156.852345 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -560.108148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.108148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.398168 (E_RNA) where: Base-Base interactions energy: -417.023 where: short stacking energy: -157.171 Base-Backbone interact. energy: -0.001 local terms energy: -144.782689 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -555.348303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.348303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.467955 (E_RNA) where: Base-Base interactions energy: -424.935 where: short stacking energy: -161.007 Base-Backbone interact. energy: -0.004 local terms energy: -131.627237 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -545.890480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.890480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.355791 (E_RNA) where: Base-Base interactions energy: -398.537 where: short stacking energy: -151.327 Base-Backbone interact. energy: -0.020 local terms energy: -147.907240 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -418.782347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.782347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.390058 (E_RNA) where: Base-Base interactions energy: -317.119 where: short stacking energy: -112.991 Base-Backbone interact. energy: 4.759 local terms energy: -116.029961 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -30.678 Dist. restrs. and SS energy: 9.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -598.060632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.060632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.175545 (E_RNA) where: Base-Base interactions energy: -431.733 where: short stacking energy: -167.643 Base-Backbone interact. energy: -0.000 local terms energy: -166.442496 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -48.891 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: 195 Temperature: 0.950000 Total energy: -597.693837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.693837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.958093 (E_RNA) where: Base-Base interactions energy: -427.476 where: short stacking energy: -165.492 Base-Backbone interact. energy: -0.293 local terms energy: -170.188672 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -50.542 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: 195 Temperature: 1.000000 Total energy: -591.316968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.316968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.535097 (E_RNA) where: Base-Base interactions energy: -426.454 where: short stacking energy: -162.140 Base-Backbone interact. energy: -0.003 local terms energy: -165.079025 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -580.811459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.811459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.118856 (E_RNA) where: Base-Base interactions energy: -421.674 where: short stacking energy: -156.961 Base-Backbone interact. energy: -0.001 local terms energy: -160.438753 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -578.191146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.191146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.435614 (E_RNA) where: Base-Base interactions energy: -426.420 where: short stacking energy: -163.473 Base-Backbone interact. energy: -0.001 local terms energy: -152.014720 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -566.447684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.447684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.095695 (E_RNA) where: Base-Base interactions energy: -421.520 where: short stacking energy: -160.810 Base-Backbone interact. energy: -0.003 local terms energy: -145.572918 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -48.775 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: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -572.238009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.238009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.381250 (E_RNA) where: Base-Base interactions energy: -415.402 where: short stacking energy: -157.923 Base-Backbone interact. energy: -0.000 local terms energy: -156.978780 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -48.727 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: 195 Temperature: 1.250000 Total energy: -575.737540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.737540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.360746 (E_RNA) where: Base-Base interactions energy: -419.062 where: short stacking energy: -165.414 Base-Backbone interact. energy: -0.000 local terms energy: -159.572272 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.274 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -551.942268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.942268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.191999 (E_RNA) where: Base-Base interactions energy: -414.363 where: short stacking energy: -160.923 Base-Backbone interact. energy: -0.577 local terms energy: -137.252469 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -433.250415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.250415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.057469 (E_RNA) where: Base-Base interactions energy: -324.978 where: short stacking energy: -123.012 Base-Backbone interact. energy: -0.580 local terms energy: -114.499508 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -30.820 Dist. restrs. and SS energy: 6.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -600.769955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.769955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.859593 (E_RNA) where: Base-Base interactions energy: -435.398 where: short stacking energy: -167.227 Base-Backbone interact. energy: -0.002 local terms energy: -165.854396 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -589.642112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.642112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.698612 (E_RNA) where: Base-Base interactions energy: -432.435 where: short stacking energy: -161.574 Base-Backbone interact. energy: -0.000 local terms energy: -157.262786 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -595.835537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.835537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.011136 (E_RNA) where: Base-Base interactions energy: -436.509 where: short stacking energy: -170.618 Base-Backbone interact. energy: -0.002 local terms energy: -159.500543 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -49.813 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: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -580.518848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.518848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.885503 (E_RNA) where: Base-Base interactions energy: -424.651 where: short stacking energy: -164.402 Base-Backbone interact. energy: -0.176 local terms energy: -157.672266 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -574.258027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.258027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.345995 (E_RNA) where: Base-Base interactions energy: -422.213 where: short stacking energy: -159.735 Base-Backbone interact. energy: -0.413 local terms energy: -151.719870 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -50.279 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: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -563.279040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.279040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.421861 (E_RNA) where: Base-Base interactions energy: -415.245 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.590 local terms energy: -147.899326 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -569.470879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.470879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.889941 (E_RNA) where: Base-Base interactions energy: -416.115 where: short stacking energy: -158.014 Base-Backbone interact. energy: -0.633 local terms energy: -154.589452 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -563.443035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.443035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.796173 (E_RNA) where: Base-Base interactions energy: -414.931 where: short stacking energy: -160.088 Base-Backbone interact. energy: -0.004 local terms energy: -148.861311 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -552.386770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.386770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.778091 (E_RNA) where: Base-Base interactions energy: -401.560 where: short stacking energy: -158.154 Base-Backbone interact. energy: -0.013 local terms energy: -151.711774 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -426.328421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.328421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.022598 (E_RNA) where: Base-Base interactions energy: -327.520 where: short stacking energy: -117.659 Base-Backbone interact. energy: 1.042 local terms energy: -107.544798 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -31.263 Dist. restrs. and SS energy: 7.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -603.919890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.919890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.965763 (E_RNA) where: Base-Base interactions energy: -436.135 where: short stacking energy: -168.469 Base-Backbone interact. energy: -0.576 local terms energy: -167.255077 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -49.150 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: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -597.180159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.180159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.438045 (E_RNA) where: Base-Base interactions energy: -432.279 where: short stacking energy: -162.320 Base-Backbone interact. energy: -0.001 local terms energy: -165.158393 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -49.629 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: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -585.809592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.809592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.075672 (E_RNA) where: Base-Base interactions energy: -435.833 where: short stacking energy: -168.920 Base-Backbone interact. energy: -0.123 local terms energy: -150.119278 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -582.109916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.109916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.246807 (E_RNA) where: Base-Base interactions energy: -430.422 where: short stacking energy: -167.866 Base-Backbone interact. energy: -0.002 local terms energy: -151.823128 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -49.315 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: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -584.356955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.356955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.500264 (E_RNA) where: Base-Base interactions energy: -421.947 where: short stacking energy: -167.074 Base-Backbone interact. energy: -0.003 local terms energy: -162.550026 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -51.000 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: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -566.891694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.891694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.216579 (E_RNA) where: Base-Base interactions energy: -414.472 where: short stacking energy: -154.859 Base-Backbone interact. energy: -0.005 local terms energy: -152.740115 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -568.507037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.507037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.665890 (E_RNA) where: Base-Base interactions energy: -411.630 where: short stacking energy: -153.375 Base-Backbone interact. energy: 1.072 local terms energy: -158.108786 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -50.851 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: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -563.469268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.469268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.744505 (E_RNA) where: Base-Base interactions energy: -418.840 where: short stacking energy: -161.263 Base-Backbone interact. energy: -0.001 local terms energy: -144.903123 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -50.157 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: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -554.041686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.041686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.707549 (E_RNA) where: Base-Base interactions energy: -405.917 where: short stacking energy: -154.723 Base-Backbone interact. energy: -0.008 local terms energy: -148.782936 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -422.483763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.483763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.556344 (E_RNA) where: Base-Base interactions energy: -313.181 where: short stacking energy: -105.331 Base-Backbone interact. energy: 5.654 local terms energy: -118.029845 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -31.599 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -609.983790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.983790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.000307 (E_RNA) where: Base-Base interactions energy: -446.451 where: short stacking energy: -175.379 Base-Backbone interact. energy: -0.042 local terms energy: -163.507794 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -52.400 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -598.448716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.448716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.581750 (E_RNA) where: Base-Base interactions energy: -436.933 where: short stacking energy: -165.083 Base-Backbone interact. energy: -0.041 local terms energy: -161.608063 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -51.588 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: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -584.746114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.746114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.916728 (E_RNA) where: Base-Base interactions energy: -435.872 where: short stacking energy: -169.678 Base-Backbone interact. energy: -0.001 local terms energy: -149.043305 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -49.339 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: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -585.183678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.183678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.554230 (E_RNA) where: Base-Base interactions energy: -434.697 where: short stacking energy: -164.158 Base-Backbone interact. energy: -0.002 local terms energy: -150.854679 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -49.423 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: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -570.069705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.069705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.168693 (E_RNA) where: Base-Base interactions energy: -426.635 where: short stacking energy: -161.853 Base-Backbone interact. energy: -0.001 local terms energy: -143.532381 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -48.712 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: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -571.102161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.102161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.440133 (E_RNA) where: Base-Base interactions energy: -422.064 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.042 local terms energy: -149.334239 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -562.128879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.128879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.286385 (E_RNA) where: Base-Base interactions energy: -414.783 where: short stacking energy: -154.602 Base-Backbone interact. energy: -0.008 local terms energy: -147.495973 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -556.154370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.154370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.386408 (E_RNA) where: Base-Base interactions energy: -405.221 where: short stacking energy: -151.926 Base-Backbone interact. energy: 0.597 local terms energy: -151.762174 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -48.483 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: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -553.092969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.092969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.723594 (E_RNA) where: Base-Base interactions energy: -403.108 where: short stacking energy: -154.030 Base-Backbone interact. energy: -0.044 local terms energy: -150.571390 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -50.944 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: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -420.613196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.613196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.945693 (E_RNA) where: Base-Base interactions energy: -317.790 where: short stacking energy: -120.960 Base-Backbone interact. energy: -0.424 local terms energy: -104.730987 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -6.913 tors. eta vs tors. theta energy: -33.575 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -604.913012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.913012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.006094 (E_RNA) where: Base-Base interactions energy: -431.122 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.281 local terms energy: -173.602737 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -52.583 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: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -589.452702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.452702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.546830 (E_RNA) where: Base-Base interactions energy: -438.257 where: short stacking energy: -170.097 Base-Backbone interact. energy: -0.001 local terms energy: -151.288551 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -49.023 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: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -603.626229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.626229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.933502 (E_RNA) where: Base-Base interactions energy: -440.697 where: short stacking energy: -165.227 Base-Backbone interact. energy: -0.008 local terms energy: -163.228518 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -50.575 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: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -584.064077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.064077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.199562 (E_RNA) where: Base-Base interactions energy: -426.951 where: short stacking energy: -167.603 Base-Backbone interact. energy: -0.042 local terms energy: -157.481066 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -580.336042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.336042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.756698 (E_RNA) where: Base-Base interactions energy: -429.826 where: short stacking energy: -164.581 Base-Backbone interact. energy: -0.001 local terms energy: -150.929464 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -572.541863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.541863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.858615 (E_RNA) where: Base-Base interactions energy: -417.556 where: short stacking energy: -160.652 Base-Backbone interact. energy: -0.157 local terms energy: -155.145615 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -567.789399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.789399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.841905 (E_RNA) where: Base-Base interactions energy: -414.687 where: short stacking energy: -162.076 Base-Backbone interact. energy: 0.032 local terms energy: -155.674219 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.488 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -565.617448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.617448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.204595 (E_RNA) where: Base-Base interactions energy: -418.049 where: short stacking energy: -160.545 Base-Backbone interact. energy: -0.157 local terms energy: -147.999035 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -49.687 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: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -557.196952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.196952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.925250 (E_RNA) where: Base-Base interactions energy: -412.583 where: short stacking energy: -159.421 Base-Backbone interact. energy: -0.125 local terms energy: -145.217036 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -419.158982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.158982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.278935 (E_RNA) where: Base-Base interactions energy: -316.427 where: short stacking energy: -125.070 Base-Backbone interact. energy: 0.854 local terms energy: -110.706052 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -31.257 Dist. restrs. and SS energy: 7.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -605.044949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.044949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.210683 (E_RNA) where: Base-Base interactions energy: -444.689 where: short stacking energy: -171.566 Base-Backbone interact. energy: -0.246 local terms energy: -160.275746 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -597.917731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.917731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.011295 (E_RNA) where: Base-Base interactions energy: -440.151 where: short stacking energy: -171.612 Base-Backbone interact. energy: -0.002 local terms energy: -157.858306 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -51.603 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: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -587.900700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.900700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.214058 (E_RNA) where: Base-Base interactions energy: -435.615 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.003 local terms energy: -152.596709 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -49.999 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: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -582.273313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.273313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.589653 (E_RNA) where: Base-Base interactions energy: -426.182 where: short stacking energy: -162.828 Base-Backbone interact. energy: -0.042 local terms energy: -156.366208 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -580.537434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.537434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.936763 (E_RNA) where: Base-Base interactions energy: -426.942 where: short stacking energy: -167.627 Base-Backbone interact. energy: -0.001 local terms energy: -153.993751 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -48.353 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: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -576.502349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.502349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.784217 (E_RNA) where: Base-Base interactions energy: -431.731 where: short stacking energy: -166.112 Base-Backbone interact. energy: -0.124 local terms energy: -144.929347 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -572.765205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.765205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.351393 (E_RNA) where: Base-Base interactions energy: -415.304 where: short stacking energy: -162.591 Base-Backbone interact. energy: -0.009 local terms energy: -158.038079 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -554.931397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.931397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.218461 (E_RNA) where: Base-Base interactions energy: -407.669 where: short stacking energy: -157.554 Base-Backbone interact. energy: -0.003 local terms energy: -148.117588 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -556.948594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.948594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.422959 (E_RNA) where: Base-Base interactions energy: -406.504 where: short stacking energy: -159.770 Base-Backbone interact. energy: -0.001 local terms energy: -150.918287 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -436.390448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.390448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.654950 (E_RNA) where: Base-Base interactions energy: -320.399 where: short stacking energy: -114.201 Base-Backbone interact. energy: 0.986 local terms energy: -122.241745 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -30.884 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -612.913839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.913839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.102525 (E_RNA) where: Base-Base interactions energy: -449.476 where: short stacking energy: -175.102 Base-Backbone interact. energy: -0.002 local terms energy: -163.623852 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -50.087 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: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -591.619197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.619197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.676614 (E_RNA) where: Base-Base interactions energy: -438.013 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.002 local terms energy: -153.661762 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -594.233638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.233638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.306428 (E_RNA) where: Base-Base interactions energy: -439.199 where: short stacking energy: -172.279 Base-Backbone interact. energy: -0.123 local terms energy: -154.985320 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -584.534641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.534641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.734514 (E_RNA) where: Base-Base interactions energy: -426.299 where: short stacking energy: -159.009 Base-Backbone interact. energy: -0.000 local terms energy: -158.435593 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -50.014 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: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -576.286170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.286170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.415546 (E_RNA) where: Base-Base interactions energy: -428.482 where: short stacking energy: -165.946 Base-Backbone interact. energy: -0.060 local terms energy: -147.873552 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -51.801 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: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -587.985783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.985783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.347304 (E_RNA) where: Base-Base interactions energy: -431.360 where: short stacking energy: -170.533 Base-Backbone interact. energy: 1.811 local terms energy: -158.798236 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -52.772 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -560.469705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.469705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.997480 (E_RNA) where: Base-Base interactions energy: -414.918 where: short stacking energy: -159.145 Base-Backbone interact. energy: -0.002 local terms energy: -146.077536 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -562.926137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.926137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.484586 (E_RNA) where: Base-Base interactions energy: -407.798 where: short stacking energy: -162.886 Base-Backbone interact. energy: -0.001 local terms energy: -155.685887 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -546.585731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.585731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.811913 (E_RNA) where: Base-Base interactions energy: -409.259 where: short stacking energy: -158.932 Base-Backbone interact. energy: -0.007 local terms energy: -137.545630 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -47.500 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: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -417.644743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.644743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.549892 (E_RNA) where: Base-Base interactions energy: -314.547 where: short stacking energy: -118.540 Base-Backbone interact. energy: -0.033 local terms energy: -112.970256 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -28.397 Dist. restrs. and SS energy: 9.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -606.658163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.658163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.875466 (E_RNA) where: Base-Base interactions energy: -435.289 where: short stacking energy: -168.266 Base-Backbone interact. energy: -0.001 local terms energy: -171.586129 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -52.261 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: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -591.498168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.498168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.659138 (E_RNA) where: Base-Base interactions energy: -430.857 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.661 local terms energy: -160.141039 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -48.594 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: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -598.399677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.399677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.563026 (E_RNA) where: Base-Base interactions energy: -432.278 where: short stacking energy: -168.264 Base-Backbone interact. energy: -0.001 local terms energy: -166.283745 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -49.354 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: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -581.689268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.689268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.057609 (E_RNA) where: Base-Base interactions energy: -426.816 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.000 local terms energy: -155.241011 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -47.670 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: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -575.127900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.127900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.549754 (E_RNA) where: Base-Base interactions energy: -419.580 where: short stacking energy: -156.782 Base-Backbone interact. energy: -0.052 local terms energy: -155.918213 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -578.384018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.384018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.642137 (E_RNA) where: Base-Base interactions energy: -424.302 where: short stacking energy: -166.899 Base-Backbone interact. energy: -0.001 local terms energy: -154.338669 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -573.933698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.933698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.174273 (E_RNA) where: Base-Base interactions energy: -424.032 where: short stacking energy: -166.256 Base-Backbone interact. energy: -0.001 local terms energy: -150.140978 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -561.421382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.421382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.641471 (E_RNA) where: Base-Base interactions energy: -420.522 where: short stacking energy: -158.610 Base-Backbone interact. energy: -0.001 local terms energy: -141.118426 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -48.664 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: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -548.844747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.844747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.229980 (E_RNA) where: Base-Base interactions energy: -406.483 where: short stacking energy: -154.542 Base-Backbone interact. energy: -0.071 local terms energy: -142.675930 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -48.166 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: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -417.017922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.017922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.931228 (E_RNA) where: Base-Base interactions energy: -311.382 where: short stacking energy: -114.345 Base-Backbone interact. energy: 1.412 local terms energy: -110.961756 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -29.628 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -614.070796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.070796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.121341 (E_RNA) where: Base-Base interactions energy: -442.159 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.001 local terms energy: -171.960602 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -600.369614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.369614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.647221 (E_RNA) where: Base-Base interactions energy: -434.837 where: short stacking energy: -167.776 Base-Backbone interact. energy: -0.304 local terms energy: -165.506160 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -50.343 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: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -595.030486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.030486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.487071 (E_RNA) where: Base-Base interactions energy: -435.530 where: short stacking energy: -169.883 Base-Backbone interact. energy: -0.000 local terms energy: -160.559943 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -591.174360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.174360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.331865 (E_RNA) where: Base-Base interactions energy: -427.016 where: short stacking energy: -161.490 Base-Backbone interact. energy: -0.003 local terms energy: -164.313049 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -581.831367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.831367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.942197 (E_RNA) where: Base-Base interactions energy: -427.256 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.003 local terms energy: -154.682597 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -47.827 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: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -577.373017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.373017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.609734 (E_RNA) where: Base-Base interactions energy: -418.913 where: short stacking energy: -162.142 Base-Backbone interact. energy: -0.421 local terms energy: -158.275837 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -568.783660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.783660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.868046 (E_RNA) where: Base-Base interactions energy: -422.308 where: short stacking energy: -160.762 Base-Backbone interact. energy: -0.000 local terms energy: -146.559153 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -47.804 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: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -549.865575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.865575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.307781 (E_RNA) where: Base-Base interactions energy: -407.637 where: short stacking energy: -157.250 Base-Backbone interact. energy: -0.003 local terms energy: -144.598576 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -557.559145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.559145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.029682 (E_RNA) where: Base-Base interactions energy: -414.550 where: short stacking energy: -159.217 Base-Backbone interact. energy: -0.285 local terms energy: -143.194475 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -48.903 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: 203 Temperature: 1.350000 Total energy: -418.465294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.465294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.598608 (E_RNA) where: Base-Base interactions energy: -293.894 where: short stacking energy: -108.963 Base-Backbone interact. energy: 1.335 local terms energy: -132.040098 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -33.529 Dist. restrs. and SS energy: 6.133 (S_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: 204 Temperature: 0.900000 Total energy: -608.130892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.130892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.438370 (E_RNA) where: Base-Base interactions energy: -437.117 where: short stacking energy: -170.406 Base-Backbone interact. energy: -0.156 local terms energy: -171.165593 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -598.151080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.151080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.558037 (E_RNA) where: Base-Base interactions energy: -433.476 where: short stacking energy: -167.697 Base-Backbone interact. energy: -0.001 local terms energy: -165.081601 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -52.104 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: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -584.176505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.176505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.394131 (E_RNA) where: Base-Base interactions energy: -428.099 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.012 local terms energy: -156.609002 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -590.564603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.564603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.770281 (E_RNA) where: Base-Base interactions energy: -425.880 where: short stacking energy: -166.764 Base-Backbone interact. energy: -0.001 local terms energy: -165.613773 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -575.169096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.169096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.574513 (E_RNA) where: Base-Base interactions energy: -416.506 where: short stacking energy: -165.378 Base-Backbone interact. energy: -0.001 local terms energy: -159.067070 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -573.947164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.947164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.472817 (E_RNA) where: Base-Base interactions energy: -426.903 where: short stacking energy: -164.123 Base-Backbone interact. energy: -0.001 local terms energy: -147.568163 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -553.136556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.136556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.426384 (E_RNA) where: Base-Base interactions energy: -404.479 where: short stacking energy: -152.182 Base-Backbone interact. energy: -0.130 local terms energy: -149.996440 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -561.973287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.973287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.258909 (E_RNA) where: Base-Base interactions energy: -427.739 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.001 local terms energy: -134.519409 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -12.412 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -50.116 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: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -558.047585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.047585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.277973 (E_RNA) where: Base-Base interactions energy: -419.670 where: short stacking energy: -156.532 Base-Backbone interact. energy: -0.215 local terms energy: -138.393529 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -47.754 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: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -385.262910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.262910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.521513 (E_RNA) where: Base-Base interactions energy: -280.694 where: short stacking energy: -101.501 Base-Backbone interact. energy: 1.783 local terms energy: -111.610240 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -25.266 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -605.493593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.493593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.943674 (E_RNA) where: Base-Base interactions energy: -447.114 where: short stacking energy: -175.338 Base-Backbone interact. energy: -0.000 local terms energy: -158.828806 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -597.442193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.442193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.807503 (E_RNA) where: Base-Base interactions energy: -447.472 where: short stacking energy: -173.978 Base-Backbone interact. energy: -0.001 local terms energy: -150.334250 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -585.509853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.509853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.980978 (E_RNA) where: Base-Base interactions energy: -428.912 where: short stacking energy: -168.262 Base-Backbone interact. energy: -0.002 local terms energy: -157.067345 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -580.157975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.157975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.528413 (E_RNA) where: Base-Base interactions energy: -420.389 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.001 local terms energy: -161.430018 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -52.659 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -589.648724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.648724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.037311 (E_RNA) where: Base-Base interactions energy: -430.858 where: short stacking energy: -167.905 Base-Backbone interact. energy: -0.000 local terms energy: -159.178913 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -574.851729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.851729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.027170 (E_RNA) where: Base-Base interactions energy: -428.866 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.002 local terms energy: -146.158880 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -46.878 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: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -543.670098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.670098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.923551 (E_RNA) where: Base-Base interactions energy: -399.953 where: short stacking energy: -148.893 Base-Backbone interact. energy: -0.047 local terms energy: -143.938841 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -552.888800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.888800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.001925 (E_RNA) where: Base-Base interactions energy: -408.304 where: short stacking energy: -153.702 Base-Backbone interact. energy: -0.001 local terms energy: -145.481468 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -539.147007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.147007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.258873 (E_RNA) where: Base-Base interactions energy: -396.250 where: short stacking energy: -148.777 Base-Backbone interact. energy: -0.003 local terms energy: -146.005708 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: 3.112 (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: 205 Temperature: 1.350000 Total energy: -315.300056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.300056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.165112 (E_RNA) where: Base-Base interactions energy: -225.425 where: short stacking energy: -78.777 Base-Backbone interact. energy: -0.116 local terms energy: -101.623998 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -24.576 Dist. restrs. and SS energy: 11.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -601.797335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.797335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.821112 (E_RNA) where: Base-Base interactions energy: -437.733 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.074 local terms energy: -164.013608 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -52.360 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -596.513449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.513449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.749000 (E_RNA) where: Base-Base interactions energy: -435.839 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.006 local terms energy: -160.903534 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -586.237831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.237831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.425812 (E_RNA) where: Base-Base interactions energy: -435.576 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.001 local terms energy: -151.169862 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -582.766598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.766598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.980219 (E_RNA) where: Base-Base interactions energy: -419.548 where: short stacking energy: -159.259 Base-Backbone interact. energy: -0.002 local terms energy: -163.429951 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -592.634041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.634041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.304024 (E_RNA) where: Base-Base interactions energy: -426.971 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.002 local terms energy: -166.330852 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -575.226626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.226626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.991042 (E_RNA) where: Base-Base interactions energy: -419.019 where: short stacking energy: -156.737 Base-Backbone interact. energy: -0.000 local terms energy: -156.972040 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -45.615 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -563.898114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.898114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.200037 (E_RNA) where: Base-Base interactions energy: -416.034 where: short stacking energy: -159.985 Base-Backbone interact. energy: -0.002 local terms energy: -148.164020 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -547.368969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.368969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.917106 (E_RNA) where: Base-Base interactions energy: -407.896 where: short stacking energy: -154.383 Base-Backbone interact. energy: -0.007 local terms energy: -140.013960 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -540.347833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.347833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.891829 (E_RNA) where: Base-Base interactions energy: -412.215 where: short stacking energy: -154.767 Base-Backbone interact. energy: -0.001 local terms energy: -128.675465 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -47.857 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: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -318.122614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.122614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.547493 (E_RNA) where: Base-Base interactions energy: -235.843 where: short stacking energy: -87.649 Base-Backbone interact. energy: 0.780 local terms energy: -103.484196 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -16.839 Dist. restrs. and SS energy: 20.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -601.788737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.788737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.375746 (E_RNA) where: Base-Base interactions energy: -431.162 where: short stacking energy: -168.978 Base-Backbone interact. energy: -0.240 local terms energy: -170.973623 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -50.829 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: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -604.333766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.333766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.623068 (E_RNA) where: Base-Base interactions energy: -441.332 where: short stacking energy: -172.355 Base-Backbone interact. energy: -0.000 local terms energy: -163.399089 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -594.925163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.925163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.309378 (E_RNA) where: Base-Base interactions energy: -432.616 where: short stacking energy: -172.554 Base-Backbone interact. energy: -0.001 local terms energy: -162.692144 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -579.450480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.450480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.485346 (E_RNA) where: Base-Base interactions energy: -423.668 where: short stacking energy: -161.561 Base-Backbone interact. energy: -0.002 local terms energy: -155.814882 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -48.326 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: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -575.150242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.150242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.836211 (E_RNA) where: Base-Base interactions energy: -422.300 where: short stacking energy: -163.192 Base-Backbone interact. energy: -0.012 local terms energy: -153.524201 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -568.306038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.306038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.540433 (E_RNA) where: Base-Base interactions energy: -422.108 where: short stacking energy: -159.769 Base-Backbone interact. energy: -0.776 local terms energy: -145.656443 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -48.665 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: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -568.111930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.111930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.329525 (E_RNA) where: Base-Base interactions energy: -414.886 where: short stacking energy: -156.680 Base-Backbone interact. energy: -0.000 local terms energy: -153.443047 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -550.629738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.629738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.983099 (E_RNA) where: Base-Base interactions energy: -402.257 where: short stacking energy: -156.242 Base-Backbone interact. energy: -0.000 local terms energy: -149.725218 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -540.249610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.249610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.219641 (E_RNA) where: Base-Base interactions energy: -400.535 where: short stacking energy: -156.221 Base-Backbone interact. energy: -0.121 local terms energy: -140.564055 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -384.182255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.182255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.856910 (E_RNA) where: Base-Base interactions energy: -274.671 where: short stacking energy: -110.329 Base-Backbone interact. energy: -0.318 local terms energy: -119.867685 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 10.675 (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: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -601.892914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.892914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.403117 (E_RNA) where: Base-Base interactions energy: -440.338 where: short stacking energy: -170.644 Base-Backbone interact. energy: -0.001 local terms energy: -162.064625 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -595.534286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.534286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.621296 (E_RNA) where: Base-Base interactions energy: -438.712 where: short stacking energy: -166.493 Base-Backbone interact. energy: -0.004 local terms energy: -156.905752 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -592.545322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.545322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.857771 (E_RNA) where: Base-Base interactions energy: -436.391 where: short stacking energy: -169.940 Base-Backbone interact. energy: -0.020 local terms energy: -156.446076 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -586.033572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.033572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.515759 (E_RNA) where: Base-Base interactions energy: -436.470 where: short stacking energy: -169.097 Base-Backbone interact. energy: -0.001 local terms energy: -150.044064 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -49.685 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: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -581.294856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.294856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.433862 (E_RNA) where: Base-Base interactions energy: -429.550 where: short stacking energy: -165.462 Base-Backbone interact. energy: -0.002 local terms energy: -152.057079 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -565.687322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.687322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.268601 (E_RNA) where: Base-Base interactions energy: -415.371 where: short stacking energy: -159.021 Base-Backbone interact. energy: -0.000 local terms energy: -150.897592 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -569.780483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.780483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.929127 (E_RNA) where: Base-Base interactions energy: -416.726 where: short stacking energy: -159.235 Base-Backbone interact. energy: -0.001 local terms energy: -153.201980 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -49.390 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: 208 Temperature: 1.250000 Total energy: -556.950794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.950794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.348017 (E_RNA) where: Base-Base interactions energy: -404.128 where: short stacking energy: -157.197 Base-Backbone interact. energy: -0.002 local terms energy: -153.217984 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -547.934733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.934733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.353203 (E_RNA) where: Base-Base interactions energy: -401.292 where: short stacking energy: -152.362 Base-Backbone interact. energy: -0.176 local terms energy: -146.885356 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -377.594852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.594852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.403938 (E_RNA) where: Base-Base interactions energy: -285.683 where: short stacking energy: -117.376 Base-Backbone interact. energy: -0.066 local terms energy: -104.769757 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -24.204 Dist. restrs. and SS energy: 11.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -604.093271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.093271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.323010 (E_RNA) where: Base-Base interactions energy: -437.223 where: short stacking energy: -168.674 Base-Backbone interact. energy: -0.001 local terms energy: -167.098912 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -601.203404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.203404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.480845 (E_RNA) where: Base-Base interactions energy: -427.043 where: short stacking energy: -168.925 Base-Backbone interact. energy: -0.001 local terms energy: -175.736954 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -595.063056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.063056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.326754 (E_RNA) where: Base-Base interactions energy: -430.097 where: short stacking energy: -164.795 Base-Backbone interact. energy: -0.001 local terms energy: -165.229415 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -50.771 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: 209 Temperature: 1.050000 Total energy: -581.103588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.103588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.321413 (E_RNA) where: Base-Base interactions energy: -428.212 where: short stacking energy: -160.897 Base-Backbone interact. energy: -0.002 local terms energy: -153.107883 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -579.667582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.667582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.796480 (E_RNA) where: Base-Base interactions energy: -427.641 where: short stacking energy: -162.878 Base-Backbone interact. energy: -0.279 local terms energy: -151.876028 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -48.637 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: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -565.577161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.577161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.081935 (E_RNA) where: Base-Base interactions energy: -415.293 where: short stacking energy: -162.472 Base-Backbone interact. energy: -0.002 local terms energy: -150.786729 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -48.941 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: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -550.274885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.274885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.010236 (E_RNA) where: Base-Base interactions energy: -401.658 where: short stacking energy: -155.283 Base-Backbone interact. energy: -0.166 local terms energy: -151.311042 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -569.129071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.129071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.467129 (E_RNA) where: Base-Base interactions energy: -415.634 where: short stacking energy: -155.924 Base-Backbone interact. energy: -0.149 local terms energy: -153.684155 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -48.360 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: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -538.715921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.715921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.536691 (E_RNA) where: Base-Base interactions energy: -406.004 where: short stacking energy: -152.774 Base-Backbone interact. energy: -0.123 local terms energy: -134.410445 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -48.318 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: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -374.661714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.661714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.491482 (E_RNA) where: Base-Base interactions energy: -264.617 where: short stacking energy: -104.407 Base-Backbone interact. energy: -0.407 local terms energy: -127.467502 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 17.830 (S_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: 210 Temperature: 0.900000 Total energy: -606.173093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.173093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.312799 (E_RNA) where: Base-Base interactions energy: -439.223 where: short stacking energy: -170.548 Base-Backbone interact. energy: -0.041 local terms energy: -167.090811 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -592.396153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.396153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.750764 (E_RNA) where: Base-Base interactions energy: -434.530 where: short stacking energy: -167.699 Base-Backbone interact. energy: -0.001 local terms energy: -158.220107 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -49.494 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: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -593.706437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.706437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.000104 (E_RNA) where: Base-Base interactions energy: -431.384 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.042 local terms energy: -162.574131 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -50.385 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: 210 Temperature: 1.050000 Total energy: -599.641749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.641749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.863887 (E_RNA) where: Base-Base interactions energy: -440.183 where: short stacking energy: -171.974 Base-Backbone interact. energy: 1.555 local terms energy: -161.235905 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -585.927218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.927218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.444688 (E_RNA) where: Base-Base interactions energy: -429.438 where: short stacking energy: -166.152 Base-Backbone interact. energy: -0.001 local terms energy: -157.005608 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -562.383562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.383562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.597662 (E_RNA) where: Base-Base interactions energy: -412.492 where: short stacking energy: -151.824 Base-Backbone interact. energy: -0.007 local terms energy: -150.098270 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -554.006163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.006163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.415276 (E_RNA) where: Base-Base interactions energy: -410.141 where: short stacking energy: -151.751 Base-Backbone interact. energy: -0.018 local terms energy: -144.255780 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -47.549 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: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -551.781970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.781970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.830024 (E_RNA) where: Base-Base interactions energy: -409.912 where: short stacking energy: -152.790 Base-Backbone interact. energy: -0.004 local terms energy: -142.342810 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -552.277206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.277206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.492243 (E_RNA) where: Base-Base interactions energy: -409.371 where: short stacking energy: -160.240 Base-Backbone interact. energy: -0.010 local terms energy: -143.669369 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -449.531052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.531052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.611195 (E_RNA) where: Base-Base interactions energy: -352.993 where: short stacking energy: -123.217 Base-Backbone interact. energy: -0.394 local terms energy: -98.000689 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -598.154733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.154733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.324218 (E_RNA) where: Base-Base interactions energy: -436.543 where: short stacking energy: -167.543 Base-Backbone interact. energy: -0.001 local terms energy: -162.325224 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -609.226827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.226827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.518302 (E_RNA) where: Base-Base interactions energy: -439.236 where: short stacking energy: -170.956 Base-Backbone interact. energy: -0.000 local terms energy: -171.583037 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -591.192798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.192798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.409411 (E_RNA) where: Base-Base interactions energy: -425.522 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.006 local terms energy: -165.881641 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -580.751330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.751330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.899919 (E_RNA) where: Base-Base interactions energy: -422.411 where: short stacking energy: -157.874 Base-Backbone interact. energy: -0.001 local terms energy: -158.682865 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -574.253835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.253835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.508399 (E_RNA) where: Base-Base interactions energy: -420.396 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.000 local terms energy: -154.111762 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -572.016220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.016220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.439922 (E_RNA) where: Base-Base interactions energy: -418.211 where: short stacking energy: -158.570 Base-Backbone interact. energy: -0.001 local terms energy: -154.227719 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -52.311 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: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -566.099849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.099849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.605310 (E_RNA) where: Base-Base interactions energy: -419.625 where: short stacking energy: -163.452 Base-Backbone interact. energy: -0.001 local terms energy: -146.979711 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -49.690 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: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -553.762657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.762657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.776931 (E_RNA) where: Base-Base interactions energy: -407.706 where: short stacking energy: -155.307 Base-Backbone interact. energy: -0.019 local terms energy: -147.051666 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -552.848551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.848551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.169142 (E_RNA) where: Base-Base interactions energy: -411.692 where: short stacking energy: -156.933 Base-Backbone interact. energy: -0.403 local terms energy: -141.073983 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -46.217 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: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -489.214602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.214602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.216405 (E_RNA) where: Base-Base interactions energy: -367.737 where: short stacking energy: -138.434 Base-Backbone interact. energy: 0.432 local terms energy: -127.068624 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -602.398286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.398286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.535680 (E_RNA) where: Base-Base interactions energy: -431.704 where: short stacking energy: -165.712 Base-Backbone interact. energy: -0.044 local terms energy: -171.440808 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -597.200846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.200846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.728553 (E_RNA) where: Base-Base interactions energy: -430.132 where: short stacking energy: -166.622 Base-Backbone interact. energy: -0.001 local terms energy: -167.595174 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -588.351783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.351783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.488023 (E_RNA) where: Base-Base interactions energy: -432.461 where: short stacking energy: -170.644 Base-Backbone interact. energy: -0.001 local terms energy: -156.025961 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -49.945 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: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -590.355097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.355097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.700439 (E_RNA) where: Base-Base interactions energy: -426.343 where: short stacking energy: -164.028 Base-Backbone interact. energy: -0.240 local terms energy: -164.117093 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -577.069027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.069027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.375868 (E_RNA) where: Base-Base interactions energy: -422.115 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.001 local terms energy: -155.272880 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -569.228244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.228244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.584951 (E_RNA) where: Base-Base interactions energy: -418.324 where: short stacking energy: -161.650 Base-Backbone interact. energy: 1.363 local terms energy: -152.623397 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -568.263091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.263091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.620054 (E_RNA) where: Base-Base interactions energy: -414.628 where: short stacking energy: -160.650 Base-Backbone interact. energy: -0.011 local terms energy: -153.981214 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -49.307 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: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -561.841469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.841469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.955510 (E_RNA) where: Base-Base interactions energy: -417.224 where: short stacking energy: -161.143 Base-Backbone interact. energy: -0.002 local terms energy: -144.851590 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -533.648374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.648374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.862112 (E_RNA) where: Base-Base interactions energy: -398.802 where: short stacking energy: -145.566 Base-Backbone interact. energy: -0.001 local terms energy: -135.059186 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -493.509951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.509951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.550085 (E_RNA) where: Base-Base interactions energy: -379.436 where: short stacking energy: -145.124 Base-Backbone interact. energy: -0.905 local terms energy: -117.209359 where: bonds (distance) C4'-P energy: -11.540 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -39.796 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -600.605471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.605471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.762983 (E_RNA) where: Base-Base interactions energy: -433.939 where: short stacking energy: -170.205 Base-Backbone interact. energy: 1.173 local terms energy: -167.996586 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -49.763 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: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -603.692924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.692924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.319113 (E_RNA) where: Base-Base interactions energy: -439.205 where: short stacking energy: -173.420 Base-Backbone interact. energy: -0.001 local terms energy: -166.018843 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -590.149346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.149346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.445509 (E_RNA) where: Base-Base interactions energy: -436.360 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.002 local terms energy: -154.082694 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -584.978757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.978757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.253750 (E_RNA) where: Base-Base interactions energy: -431.788 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.000 local terms energy: -153.510910 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -576.773391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.773391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.880664 (E_RNA) where: Base-Base interactions energy: -422.483 where: short stacking energy: -160.145 Base-Backbone interact. energy: 0.498 local terms energy: -154.895852 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -578.817030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.817030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.115722 (E_RNA) where: Base-Base interactions energy: -422.186 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.001 local terms energy: -156.928654 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -567.947279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.947279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.269110 (E_RNA) where: Base-Base interactions energy: -417.410 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.001 local terms energy: -150.857487 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -49.774 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: 213 Temperature: 1.250000 Total energy: -565.282798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.282798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.042169 (E_RNA) where: Base-Base interactions energy: -413.414 where: short stacking energy: -170.260 Base-Backbone interact. energy: -0.003 local terms energy: -152.699914 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -550.264062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.264062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.121679 (E_RNA) where: Base-Base interactions energy: -415.078 where: short stacking energy: -157.495 Base-Backbone interact. energy: -0.213 local terms energy: -135.831130 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -490.739455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.739455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.816108 (E_RNA) where: Base-Base interactions energy: -360.410 where: short stacking energy: -127.442 Base-Backbone interact. energy: 0.859 local terms energy: -132.264309 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -39.957 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: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -603.130374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.130374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.519619 (E_RNA) where: Base-Base interactions energy: -438.039 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.000 local terms energy: -165.480569 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -612.100489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.100489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.290356 (E_RNA) where: Base-Base interactions energy: -447.090 where: short stacking energy: -175.017 Base-Backbone interact. energy: -0.000 local terms energy: -165.199824 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -51.020 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: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -606.444443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.444443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.606800 (E_RNA) where: Base-Base interactions energy: -437.564 where: short stacking energy: -169.438 Base-Backbone interact. energy: -0.001 local terms energy: -169.041766 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -53.324 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: 214 Temperature: 1.050000 Total energy: -589.424132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.424132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.605831 (E_RNA) where: Base-Base interactions energy: -434.267 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.001 local terms energy: -155.338175 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -580.320909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.320909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.596593 (E_RNA) where: Base-Base interactions energy: -428.983 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.002 local terms energy: -151.611594 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -50.174 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: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -566.556516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.556516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.268649 (E_RNA) where: Base-Base interactions energy: -407.865 where: short stacking energy: -156.671 Base-Backbone interact. energy: -0.018 local terms energy: -159.386157 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -559.925286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.925286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.278093 (E_RNA) where: Base-Base interactions energy: -413.912 where: short stacking energy: -155.952 Base-Backbone interact. energy: -0.004 local terms energy: -146.361792 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -49.477 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: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -556.386183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.386183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.620078 (E_RNA) where: Base-Base interactions energy: -407.968 where: short stacking energy: -161.426 Base-Backbone interact. energy: -0.004 local terms energy: -149.059606 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -489.375731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.375731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.538285 (E_RNA) where: Base-Base interactions energy: -368.585 where: short stacking energy: -132.976 Base-Backbone interact. energy: 1.096 local terms energy: -126.793806 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 4.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -547.761215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.761215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.016971 (E_RNA) where: Base-Base interactions energy: -410.655 where: short stacking energy: -154.311 Base-Backbone interact. energy: -0.049 local terms energy: -137.619783 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -601.399247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.399247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.917839 (E_RNA) where: Base-Base interactions energy: -432.044 where: short stacking energy: -170.743 Base-Backbone interact. energy: -0.002 local terms energy: -169.871131 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -48.235 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: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -604.789961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.789961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.007491 (E_RNA) where: Base-Base interactions energy: -436.196 where: short stacking energy: -168.710 Base-Backbone interact. energy: -0.001 local terms energy: -168.810125 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -51.778 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: 215 Temperature: 1.000000 Total energy: -585.789851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.789851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.935692 (E_RNA) where: Base-Base interactions energy: -433.025 where: short stacking energy: -169.555 Base-Backbone interact. energy: -0.003 local terms energy: -152.907696 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -578.589632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.589632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.760495 (E_RNA) where: Base-Base interactions energy: -425.775 where: short stacking energy: -166.033 Base-Backbone interact. energy: -0.000 local terms energy: -152.985481 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -580.694701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.694701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.004215 (E_RNA) where: Base-Base interactions energy: -426.748 where: short stacking energy: -165.844 Base-Backbone interact. energy: -0.010 local terms energy: -154.246274 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -563.890820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.890820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.108633 (E_RNA) where: Base-Base interactions energy: -424.257 where: short stacking energy: -163.982 Base-Backbone interact. energy: -0.001 local terms energy: -139.850892 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -45.882 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: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -572.483736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.483736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.961408 (E_RNA) where: Base-Base interactions energy: -416.412 where: short stacking energy: -163.742 Base-Backbone interact. energy: -0.123 local terms energy: -156.426402 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -559.492700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.492700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.196416 (E_RNA) where: Base-Base interactions energy: -417.487 where: short stacking energy: -159.692 Base-Backbone interact. energy: -0.002 local terms energy: -143.243192 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -478.967945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.967945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.510740 (E_RNA) where: Base-Base interactions energy: -358.576 where: short stacking energy: -133.732 Base-Backbone interact. energy: 0.629 local terms energy: -125.677293 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -539.239734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.239734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.998711 (E_RNA) where: Base-Base interactions energy: -406.377 where: short stacking energy: -150.895 Base-Backbone interact. energy: -0.286 local terms energy: -133.335492 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -610.683348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.683348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.783267 (E_RNA) where: Base-Base interactions energy: -448.114 where: short stacking energy: -175.067 Base-Backbone interact. energy: -0.001 local terms energy: -162.668453 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -603.273940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.273940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.619456 (E_RNA) where: Base-Base interactions energy: -435.000 where: short stacking energy: -165.958 Base-Backbone interact. energy: -0.000 local terms energy: -168.619020 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -589.347685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.347685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.715380 (E_RNA) where: Base-Base interactions energy: -428.688 where: short stacking energy: -163.230 Base-Backbone interact. energy: -0.048 local terms energy: -162.042988 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -578.763614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.763614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.171739 (E_RNA) where: Base-Base interactions energy: -422.853 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.001 local terms energy: -156.317862 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -572.265120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.265120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.472439 (E_RNA) where: Base-Base interactions energy: -427.683 where: short stacking energy: -169.090 Base-Backbone interact. energy: -0.002 local terms energy: -144.787750 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -50.095 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: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -566.270832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.270832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.327928 (E_RNA) where: Base-Base interactions energy: -422.367 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.011 local terms energy: -143.949065 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -560.071553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.071553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.753415 (E_RNA) where: Base-Base interactions energy: -412.615 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.003 local terms energy: -148.135413 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -555.154446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.154446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.550737 (E_RNA) where: Base-Base interactions energy: -411.435 where: short stacking energy: -162.282 Base-Backbone interact. energy: -0.001 local terms energy: -144.443601 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -503.651309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.651309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.847318 (E_RNA) where: Base-Base interactions energy: -386.571 where: short stacking energy: -144.128 Base-Backbone interact. energy: 1.063 local terms energy: -118.339826 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -40.484 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: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -516.534730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.534730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.515694 (E_RNA) where: Base-Base interactions energy: -385.914 where: short stacking energy: -150.250 Base-Backbone interact. energy: -0.003 local terms energy: -131.598707 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -604.115476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.115476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.233125 (E_RNA) where: Base-Base interactions energy: -434.498 where: short stacking energy: -170.030 Base-Backbone interact. energy: -0.239 local terms energy: -169.496071 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -49.132 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: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -595.299977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.299977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.468400 (E_RNA) where: Base-Base interactions energy: -442.361 where: short stacking energy: -171.229 Base-Backbone interact. energy: -0.158 local terms energy: -152.948827 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -584.220807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.220807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.525472 (E_RNA) where: Base-Base interactions energy: -431.497 where: short stacking energy: -165.997 Base-Backbone interact. energy: -0.011 local terms energy: -153.017096 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -584.719056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.719056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.914229 (E_RNA) where: Base-Base interactions energy: -430.024 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.003 local terms energy: -154.886633 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -582.127139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.127139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.685079 (E_RNA) where: Base-Base interactions energy: -425.458 where: short stacking energy: -164.631 Base-Backbone interact. energy: -0.007 local terms energy: -157.219676 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -47.000 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: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -572.377605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.377605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.618628 (E_RNA) where: Base-Base interactions energy: -420.643 where: short stacking energy: -164.828 Base-Backbone interact. energy: -0.008 local terms energy: -151.967885 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -47.996 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: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -573.961084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.961084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.238502 (E_RNA) where: Base-Base interactions energy: -421.528 where: short stacking energy: -158.622 Base-Backbone interact. energy: -0.005 local terms energy: -152.705542 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -550.635307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.635307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.732792 (E_RNA) where: Base-Base interactions energy: -403.866 where: short stacking energy: -155.668 Base-Backbone interact. energy: -0.041 local terms energy: -148.968213 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -496.152078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.152078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.686208 (E_RNA) where: Base-Base interactions energy: -359.921 where: short stacking energy: -126.228 Base-Backbone interact. energy: 1.438 local terms energy: -138.202957 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -38.071 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: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -532.705331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.705331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.144614 (E_RNA) where: Base-Base interactions energy: -391.893 where: short stacking energy: -151.069 Base-Backbone interact. energy: -0.003 local terms energy: -141.248793 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -46.873 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: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -609.948652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.948652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.047297 (E_RNA) where: Base-Base interactions energy: -440.295 where: short stacking energy: -171.092 Base-Backbone interact. energy: -0.001 local terms energy: -169.751712 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -51.083 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: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -588.015759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.015759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.110495 (E_RNA) where: Base-Base interactions energy: -429.148 where: short stacking energy: -166.833 Base-Backbone interact. energy: -0.123 local terms energy: -159.154423 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -588.799443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.799443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.916245 (E_RNA) where: Base-Base interactions energy: -431.701 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.004 local terms energy: -157.211337 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -50.406 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: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -582.570318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.570318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.970584 (E_RNA) where: Base-Base interactions energy: -425.199 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.122 local terms energy: -158.200600 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -576.169295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.169295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.399226 (E_RNA) where: Base-Base interactions energy: -416.563 where: short stacking energy: -159.323 Base-Backbone interact. energy: -0.022 local terms energy: -159.814831 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -571.853404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.853404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.073865 (E_RNA) where: Base-Base interactions energy: -414.373 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.002 local terms energy: -157.698860 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -46.219 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: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -555.491044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.491044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.662699 (E_RNA) where: Base-Base interactions energy: -410.204 where: short stacking energy: -154.911 Base-Backbone interact. energy: -0.004 local terms energy: -146.533689 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -564.739523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.739523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.825491 (E_RNA) where: Base-Base interactions energy: -412.638 where: short stacking energy: -146.261 Base-Backbone interact. energy: -0.001 local terms energy: -152.186464 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -49.689 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: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -557.658185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.658185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.462861 (E_RNA) where: Base-Base interactions energy: -412.884 where: short stacking energy: -162.470 Base-Backbone interact. energy: -0.001 local terms energy: -145.578597 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -501.883156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.883156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.096889 (E_RNA) where: Base-Base interactions energy: -383.797 where: short stacking energy: -139.178 Base-Backbone interact. energy: 3.443 local terms energy: -122.477407 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -598.209980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.209980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.337601 (E_RNA) where: Base-Base interactions energy: -440.363 where: short stacking energy: -170.821 Base-Backbone interact. energy: -0.001 local terms energy: -157.973489 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -589.538636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.538636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.915327 (E_RNA) where: Base-Base interactions energy: -426.203 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.027 local terms energy: -163.685257 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -597.483506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.483506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.835155 (E_RNA) where: Base-Base interactions energy: -435.551 where: short stacking energy: -168.132 Base-Backbone interact. energy: -0.003 local terms energy: -162.281005 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -580.184293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.184293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.368112 (E_RNA) where: Base-Base interactions energy: -413.814 where: short stacking energy: -160.160 Base-Backbone interact. energy: 0.096 local terms energy: -166.649942 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -574.858385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.858385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.436444 (E_RNA) where: Base-Base interactions energy: -421.811 where: short stacking energy: -159.732 Base-Backbone interact. energy: -0.001 local terms energy: -153.625046 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -47.431 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: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -561.569534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.569534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.064760 (E_RNA) where: Base-Base interactions energy: -422.562 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.002 local terms energy: -139.501308 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -47.022 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: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -572.493592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.493592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.832465 (E_RNA) where: Base-Base interactions energy: -418.564 where: short stacking energy: -161.616 Base-Backbone interact. energy: -0.002 local terms energy: -155.534361 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -579.224225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.224225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.778087 (E_RNA) where: Base-Base interactions energy: -425.379 where: short stacking energy: -168.148 Base-Backbone interact. energy: -0.042 local terms energy: -154.357640 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -51.605 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: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -530.247560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.247560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.963350 (E_RNA) where: Base-Base interactions energy: -389.800 where: short stacking energy: -144.805 Base-Backbone interact. energy: -0.024 local terms energy: -141.138540 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -48.320 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: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -485.111542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.111542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.726115 (E_RNA) where: Base-Base interactions energy: -370.741 where: short stacking energy: -135.496 Base-Backbone interact. energy: 3.809 local terms energy: -118.794312 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -603.777224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.777224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.930842 (E_RNA) where: Base-Base interactions energy: -434.306 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.000 local terms energy: -169.624723 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -51.721 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: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -596.294101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.294101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.565678 (E_RNA) where: Base-Base interactions energy: -437.761 where: short stacking energy: -169.884 Base-Backbone interact. energy: -0.014 local terms energy: -158.790522 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -589.932480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.932480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.349586 (E_RNA) where: Base-Base interactions energy: -431.729 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.007 local terms energy: -158.613943 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -47.529 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: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -602.651309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.651309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.833460 (E_RNA) where: Base-Base interactions energy: -427.004 where: short stacking energy: -166.929 Base-Backbone interact. energy: -0.000 local terms energy: -175.829550 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -577.549280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.549280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.489151 (E_RNA) where: Base-Base interactions energy: -425.496 where: short stacking energy: -164.073 Base-Backbone interact. energy: -0.004 local terms energy: -152.988964 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -50.102 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: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -578.460247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.460247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.793055 (E_RNA) where: Base-Base interactions energy: -419.635 where: short stacking energy: -165.846 Base-Backbone interact. energy: -0.004 local terms energy: -159.154417 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -48.988 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: 220 Temperature: 1.200000 Total energy: -589.841366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.841366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.149978 (E_RNA) where: Base-Base interactions energy: -431.236 where: short stacking energy: -166.385 Base-Backbone interact. energy: -0.000 local terms energy: -158.913853 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -569.455911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.455911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.603931 (E_RNA) where: Base-Base interactions energy: -421.263 where: short stacking energy: -166.375 Base-Backbone interact. energy: -0.151 local terms energy: -148.189832 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -49.163 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: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -550.255991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.255991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.304488 (E_RNA) where: Base-Base interactions energy: -417.963 where: short stacking energy: -159.005 Base-Backbone interact. energy: -0.020 local terms energy: -132.321046 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -48.444 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: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -497.716828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.716828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.522496 (E_RNA) where: Base-Base interactions energy: -382.556 where: short stacking energy: -144.579 Base-Backbone interact. energy: -1.952 local terms energy: -114.013857 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -38.440 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: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -600.243935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.243935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.377433 (E_RNA) where: Base-Base interactions energy: -441.527 where: short stacking energy: -171.841 Base-Backbone interact. energy: -0.001 local terms energy: -158.849156 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -51.698 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: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -593.682626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.682626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.899748 (E_RNA) where: Base-Base interactions energy: -436.137 where: short stacking energy: -166.648 Base-Backbone interact. energy: -0.003 local terms energy: -157.759691 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -47.803 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: 221 Temperature: 1.000000 Total energy: -594.883358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.883358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.299691 (E_RNA) where: Base-Base interactions energy: -428.211 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.018 local terms energy: -167.069990 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -583.471017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.471017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.664846 (E_RNA) where: Base-Base interactions energy: -434.159 where: short stacking energy: -168.335 Base-Backbone interact. energy: -0.002 local terms energy: -149.503927 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -48.658 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: 221 Temperature: 1.100000 Total energy: -575.964404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.964404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.024453 (E_RNA) where: Base-Base interactions energy: -430.158 where: short stacking energy: -166.914 Base-Backbone interact. energy: -0.007 local terms energy: -145.858715 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -576.531493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.531493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.998636 (E_RNA) where: Base-Base interactions energy: -419.001 where: short stacking energy: -160.495 Base-Backbone interact. energy: -0.000 local terms energy: -157.997140 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -567.791221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.791221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.972324 (E_RNA) where: Base-Base interactions energy: -427.876 where: short stacking energy: -163.960 Base-Backbone interact. energy: -0.005 local terms energy: -140.091438 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -49.428 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: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -556.922706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.922706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.652422 (E_RNA) where: Base-Base interactions energy: -412.463 where: short stacking energy: -154.377 Base-Backbone interact. energy: -0.009 local terms energy: -145.558174 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -559.530521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.530521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.929022 (E_RNA) where: Base-Base interactions energy: -417.334 where: short stacking energy: -161.714 Base-Backbone interact. energy: -0.000 local terms energy: -142.595053 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -491.197230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.197230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.301414 (E_RNA) where: Base-Base interactions energy: -368.158 where: short stacking energy: -130.936 Base-Backbone interact. energy: -0.278 local terms energy: -123.865038 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -38.642 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: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -602.427095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.427095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.578107 (E_RNA) where: Base-Base interactions energy: -439.514 where: short stacking energy: -167.472 Base-Backbone interact. energy: -0.000 local terms energy: -163.063235 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -50.445 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: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -599.300756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.300756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.392563 (E_RNA) where: Base-Base interactions energy: -449.250 where: short stacking energy: -175.439 Base-Backbone interact. energy: -0.002 local terms energy: -150.139931 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -51.814 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: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -585.257070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.257070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.388524 (E_RNA) where: Base-Base interactions energy: -432.384 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.005 local terms energy: -154.206351 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -587.822737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.822737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.093614 (E_RNA) where: Base-Base interactions energy: -435.489 where: short stacking energy: -169.176 Base-Backbone interact. energy: -0.001 local terms energy: -152.604210 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -575.475655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.475655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.793127 (E_RNA) where: Base-Base interactions energy: -413.922 where: short stacking energy: -159.133 Base-Backbone interact. energy: -0.017 local terms energy: -161.853904 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -572.999254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.999254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.307921 (E_RNA) where: Base-Base interactions energy: -422.287 where: short stacking energy: -161.478 Base-Backbone interact. energy: -0.002 local terms energy: -151.018125 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -50.670 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: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -555.078957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.078957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.364342 (E_RNA) where: Base-Base interactions energy: -417.121 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.591 local terms energy: -139.002528 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -569.185054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.185054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.532043 (E_RNA) where: Base-Base interactions energy: -412.392 where: short stacking energy: -157.420 Base-Backbone interact. energy: -0.003 local terms energy: -157.137049 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -50.644 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: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -554.525196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.525196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.181086 (E_RNA) where: Base-Base interactions energy: -415.672 where: short stacking energy: -154.061 Base-Backbone interact. energy: -0.220 local terms energy: -139.289406 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -455.256229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.256229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.833518 (E_RNA) where: Base-Base interactions energy: -341.804 where: short stacking energy: -121.059 Base-Backbone interact. energy: 0.168 local terms energy: -116.196951 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -598.947951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.947951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.052079 (E_RNA) where: Base-Base interactions energy: -442.025 where: short stacking energy: -170.511 Base-Backbone interact. energy: -0.001 local terms energy: -157.026509 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -609.386792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.386792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.601583 (E_RNA) where: Base-Base interactions energy: -447.864 where: short stacking energy: -171.826 Base-Backbone interact. energy: -0.001 local terms energy: -161.736381 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -583.337918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.337918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.637946 (E_RNA) where: Base-Base interactions energy: -433.092 where: short stacking energy: -167.221 Base-Backbone interact. energy: -0.279 local terms energy: -150.830638 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -587.936629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.936629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.260561 (E_RNA) where: Base-Base interactions energy: -423.468 where: short stacking energy: -160.344 Base-Backbone interact. energy: -0.003 local terms energy: -164.789770 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -49.506 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: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -579.228628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.228628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.463648 (E_RNA) where: Base-Base interactions energy: -423.781 where: short stacking energy: -159.352 Base-Backbone interact. energy: -0.161 local terms energy: -155.520934 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -50.621 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: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -572.347184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.347184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.818475 (E_RNA) where: Base-Base interactions energy: -422.075 where: short stacking energy: -159.559 Base-Backbone interact. energy: -0.006 local terms energy: -151.394856 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -568.010128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.010128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.349204 (E_RNA) where: Base-Base interactions energy: -417.426 where: short stacking energy: -162.120 Base-Backbone interact. energy: -0.212 local terms energy: -150.711839 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -48.846 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: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -563.182150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.182150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.739769 (E_RNA) where: Base-Base interactions energy: -412.233 where: short stacking energy: -163.430 Base-Backbone interact. energy: -0.020 local terms energy: -151.486100 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -536.493805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.493805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.653939 (E_RNA) where: Base-Base interactions energy: -407.210 where: short stacking energy: -156.774 Base-Backbone interact. energy: -0.579 local terms energy: -128.864631 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -46.670 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: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -456.303181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.303181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.560093 (E_RNA) where: Base-Base interactions energy: -332.104 where: short stacking energy: -124.357 Base-Backbone interact. energy: -0.687 local terms energy: -125.768367 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -608.844913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.844913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.040183 (E_RNA) where: Base-Base interactions energy: -440.384 where: short stacking energy: -168.760 Base-Backbone interact. energy: -0.004 local terms energy: -168.651618 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -50.950 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: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -597.469012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.469012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.731597 (E_RNA) where: Base-Base interactions energy: -433.227 where: short stacking energy: -168.356 Base-Backbone interact. energy: -0.000 local terms energy: -164.504134 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -599.738164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.738164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.925517 (E_RNA) where: Base-Base interactions energy: -435.901 where: short stacking energy: -167.891 Base-Backbone interact. energy: -0.043 local terms energy: -163.982140 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -589.572103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.572103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.842499 (E_RNA) where: Base-Base interactions energy: -425.511 where: short stacking energy: -161.177 Base-Backbone interact. energy: -0.001 local terms energy: -164.330970 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -572.992427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.992427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.485877 (E_RNA) where: Base-Base interactions energy: -425.513 where: short stacking energy: -162.412 Base-Backbone interact. energy: -0.001 local terms energy: -148.526974 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -568.489399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.489399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.099690 (E_RNA) where: Base-Base interactions energy: -414.404 where: short stacking energy: -152.729 Base-Backbone interact. energy: -0.127 local terms energy: -154.568212 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -47.559 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: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -564.650523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.650523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.096268 (E_RNA) where: Base-Base interactions energy: -413.517 where: short stacking energy: -158.697 Base-Backbone interact. energy: -0.003 local terms energy: -151.575779 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -547.515700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.515700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.930443 (E_RNA) where: Base-Base interactions energy: -409.662 where: short stacking energy: -159.506 Base-Backbone interact. energy: -0.043 local terms energy: -138.225010 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -45.811 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: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -539.935527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.935527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.582097 (E_RNA) where: Base-Base interactions energy: -395.776 where: short stacking energy: -153.085 Base-Backbone interact. energy: -0.245 local terms energy: -144.561034 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -466.882155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.882155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.452069 (E_RNA) where: Base-Base interactions energy: -359.570 where: short stacking energy: -132.526 Base-Backbone interact. energy: 3.546 local terms energy: -113.427903 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -602.705519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.705519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.945538 (E_RNA) where: Base-Base interactions energy: -440.544 where: short stacking energy: -169.393 Base-Backbone interact. energy: -0.000 local terms energy: -162.401002 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -49.930 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: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -595.585203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.585203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.734504 (E_RNA) where: Base-Base interactions energy: -434.520 where: short stacking energy: -164.514 Base-Backbone interact. energy: -0.001 local terms energy: -161.213312 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -587.867280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.867280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.200443 (E_RNA) where: Base-Base interactions energy: -428.684 where: short stacking energy: -160.089 Base-Backbone interact. energy: -0.002 local terms energy: -159.515076 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -51.253 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: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -594.174812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.174812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.215689 (E_RNA) where: Base-Base interactions energy: -430.411 where: short stacking energy: -164.916 Base-Backbone interact. energy: -0.290 local terms energy: -164.035712 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -570.042602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.042602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.404813 (E_RNA) where: Base-Base interactions energy: -417.949 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.038 local terms energy: -152.418210 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -49.622 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: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -572.066193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.066193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.676500 (E_RNA) where: Base-Base interactions energy: -424.229 where: short stacking energy: -167.096 Base-Backbone interact. energy: -0.415 local terms energy: -148.032483 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -48.569 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: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -566.303370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.303370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.778415 (E_RNA) where: Base-Base interactions energy: -418.215 where: short stacking energy: -160.842 Base-Backbone interact. energy: -0.001 local terms energy: -148.562344 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -553.292606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.292606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.426849 (E_RNA) where: Base-Base interactions energy: -406.613 where: short stacking energy: -156.702 Base-Backbone interact. energy: -0.129 local terms energy: -147.684990 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -537.797789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.797789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.998116 (E_RNA) where: Base-Base interactions energy: -393.444 where: short stacking energy: -154.308 Base-Backbone interact. energy: -0.014 local terms energy: -145.539809 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -45.179 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: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -486.096984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.096984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.076717 (E_RNA) where: Base-Base interactions energy: -355.052 where: short stacking energy: -132.853 Base-Backbone interact. energy: 1.681 local terms energy: -133.705760 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -37.628 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: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -599.554854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.554854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.788722 (E_RNA) where: Base-Base interactions energy: -429.152 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.001 local terms energy: -170.635177 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -596.356275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.356275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.520439 (E_RNA) where: Base-Base interactions energy: -436.062 where: short stacking energy: -169.115 Base-Backbone interact. energy: -0.157 local terms energy: -160.301399 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -581.835569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.835569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.445215 (E_RNA) where: Base-Base interactions energy: -432.161 where: short stacking energy: -168.613 Base-Backbone interact. energy: -0.254 local terms energy: -151.211783 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -46.435 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -600.160968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.160968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.793039 (E_RNA) where: Base-Base interactions energy: -437.466 where: short stacking energy: -169.699 Base-Backbone interact. energy: -0.000 local terms energy: -163.326688 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -50.833 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: 226 Temperature: 1.100000 Total energy: -580.908109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.908109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.001381 (E_RNA) where: Base-Base interactions energy: -425.050 where: short stacking energy: -164.943 Base-Backbone interact. energy: -0.003 local terms energy: -155.947928 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -566.759585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.759585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.259754 (E_RNA) where: Base-Base interactions energy: -411.743 where: short stacking energy: -157.600 Base-Backbone interact. energy: -0.002 local terms energy: -155.514351 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -47.127 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: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -570.853342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.853342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.212115 (E_RNA) where: Base-Base interactions energy: -420.055 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.001 local terms energy: -151.155601 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -551.089129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.089129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.393663 (E_RNA) where: Base-Base interactions energy: -407.714 where: short stacking energy: -153.838 Base-Backbone interact. energy: -0.007 local terms energy: -143.672156 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -47.482 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: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -539.755798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.755798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.280895 (E_RNA) where: Base-Base interactions energy: -397.503 where: short stacking energy: -152.434 Base-Backbone interact. energy: -0.005 local terms energy: -142.773080 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -483.903314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.903314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.270299 (E_RNA) where: Base-Base interactions energy: -365.003 where: short stacking energy: -133.492 Base-Backbone interact. energy: 1.092 local terms energy: -120.359488 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -611.469216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.469216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.939555 (E_RNA) where: Base-Base interactions energy: -437.872 where: short stacking energy: -171.595 Base-Backbone interact. energy: -0.000 local terms energy: -174.067375 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -52.569 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -594.974131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.974131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.462229 (E_RNA) where: Base-Base interactions energy: -437.810 where: short stacking energy: -172.734 Base-Backbone interact. energy: -0.001 local terms energy: -157.650712 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -594.453293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.453293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.611999 (E_RNA) where: Base-Base interactions energy: -436.926 where: short stacking energy: -174.661 Base-Backbone interact. energy: -0.004 local terms energy: -157.834054 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -591.135296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.135296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.562107 (E_RNA) where: Base-Base interactions energy: -432.727 where: short stacking energy: -169.602 Base-Backbone interact. energy: -0.000 local terms energy: -158.835191 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -48.853 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: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -582.202962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.202962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.472065 (E_RNA) where: Base-Base interactions energy: -428.976 where: short stacking energy: -165.725 Base-Backbone interact. energy: -0.003 local terms energy: -153.492665 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -50.751 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: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -561.691729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.691729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.911027 (E_RNA) where: Base-Base interactions energy: -412.230 where: short stacking energy: -158.605 Base-Backbone interact. energy: -0.001 local terms energy: -149.679727 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -47.514 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: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -562.890081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.890081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.190515 (E_RNA) where: Base-Base interactions energy: -408.094 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.654 local terms energy: -154.442514 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -548.384039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.384039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.543489 (E_RNA) where: Base-Base interactions energy: -408.398 where: short stacking energy: -161.461 Base-Backbone interact. energy: -0.007 local terms energy: -140.138406 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -45.643 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: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -542.407691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.407691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.804337 (E_RNA) where: Base-Base interactions energy: -391.195 where: short stacking energy: -146.137 Base-Backbone interact. energy: -0.001 local terms energy: -151.608590 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -47.157 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: 227 Temperature: 1.350000 Total energy: -477.094105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.094105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.893440 (E_RNA) where: Base-Base interactions energy: -361.439 where: short stacking energy: -131.525 Base-Backbone interact. energy: -0.807 local terms energy: -115.647517 where: bonds (distance) C4'-P energy: -10.591 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -36.359 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -605.101681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.101681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.136806 (E_RNA) where: Base-Base interactions energy: -437.723 where: short stacking energy: -166.929 Base-Backbone interact. energy: -0.002 local terms energy: -167.411920 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -52.146 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: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -595.520722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.520722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.812174 (E_RNA) where: Base-Base interactions energy: -422.602 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.005 local terms energy: -173.205043 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -600.182859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.182859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.446725 (E_RNA) where: Base-Base interactions energy: -428.109 where: short stacking energy: -169.610 Base-Backbone interact. energy: -0.001 local terms energy: -172.336495 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -52.816 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -588.727563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.727563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.987770 (E_RNA) where: Base-Base interactions energy: -422.779 where: short stacking energy: -160.754 Base-Backbone interact. energy: -0.002 local terms energy: -166.207026 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -50.300 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: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -584.292109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.292109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.552924 (E_RNA) where: Base-Base interactions energy: -427.105 where: short stacking energy: -168.690 Base-Backbone interact. energy: -0.007 local terms energy: -157.440903 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -570.508609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.508609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.251058 (E_RNA) where: Base-Base interactions energy: -410.532 where: short stacking energy: -163.807 Base-Backbone interact. energy: -0.001 local terms energy: -160.717866 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -555.320109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.320109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.552897 (E_RNA) where: Base-Base interactions energy: -415.406 where: short stacking energy: -155.073 Base-Backbone interact. energy: -0.219 local terms energy: -139.928295 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -45.582 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: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -550.282407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.282407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.165911 (E_RNA) where: Base-Base interactions energy: -406.547 where: short stacking energy: -155.390 Base-Backbone interact. energy: -0.039 local terms energy: -144.580344 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -477.503797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.503797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.816646 (E_RNA) where: Base-Base interactions energy: -376.331 where: short stacking energy: -131.612 Base-Backbone interact. energy: 6.062 local terms energy: -107.547867 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -35.017 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: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -527.818613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.818613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.055175 (E_RNA) where: Base-Base interactions energy: -389.520 where: short stacking energy: -145.803 Base-Backbone interact. energy: -0.011 local terms energy: -138.524097 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -45.567 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: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -601.411490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.411490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.489174 (E_RNA) where: Base-Base interactions energy: -445.556 where: short stacking energy: -170.701 Base-Backbone interact. energy: -0.003 local terms energy: -155.930738 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -49.835 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: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -611.055958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.055958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.235795 (E_RNA) where: Base-Base interactions energy: -440.721 where: short stacking energy: -169.002 Base-Backbone interact. energy: -0.001 local terms energy: -170.514066 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -592.236175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.236175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.405675 (E_RNA) where: Base-Base interactions energy: -439.938 where: short stacking energy: -171.987 Base-Backbone interact. energy: -0.001 local terms energy: -152.466741 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -582.903452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.903452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.169277 (E_RNA) where: Base-Base interactions energy: -418.918 where: short stacking energy: -157.962 Base-Backbone interact. energy: -0.002 local terms energy: -164.248859 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -48.338 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: 229 Temperature: 1.100000 Total energy: -582.403990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.403990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.613036 (E_RNA) where: Base-Base interactions energy: -428.986 where: short stacking energy: -167.810 Base-Backbone interact. energy: -0.001 local terms energy: -153.626443 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -49.790 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: 229 Temperature: 1.150000 Total energy: -566.725604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.725604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.206198 (E_RNA) where: Base-Base interactions energy: -411.636 where: short stacking energy: -159.929 Base-Backbone interact. energy: -0.581 local terms energy: -154.988861 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -561.741349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.741349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.065064 (E_RNA) where: Base-Base interactions energy: -421.603 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.002 local terms energy: -140.460648 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -51.123 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: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -539.306023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.306023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.725474 (E_RNA) where: Base-Base interactions energy: -392.955 where: short stacking energy: -142.713 Base-Backbone interact. energy: -0.051 local terms energy: -146.719420 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -48.356 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: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -480.095230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.095230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.725943 (E_RNA) where: Base-Base interactions energy: -349.101 where: short stacking energy: -127.281 Base-Backbone interact. energy: -0.907 local terms energy: -133.718479 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -39.035 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: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -522.545234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.545234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.729090 (E_RNA) where: Base-Base interactions energy: -391.181 where: short stacking energy: -147.492 Base-Backbone interact. energy: 0.206 local terms energy: -131.754468 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -43.156 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: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -605.762360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.762360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.013841 (E_RNA) where: Base-Base interactions energy: -432.499 where: short stacking energy: -164.907 Base-Backbone interact. energy: 0.271 local terms energy: -173.785392 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -600.627157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.627157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.694851 (E_RNA) where: Base-Base interactions energy: -438.703 where: short stacking energy: -168.890 Base-Backbone interact. energy: -0.003 local terms energy: -161.989734 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -584.529622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.529622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.629281 (E_RNA) where: Base-Base interactions energy: -431.361 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.004 local terms energy: -153.264993 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -49.447 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: 230 Temperature: 1.050000 Total energy: -586.065159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.065159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.384326 (E_RNA) where: Base-Base interactions energy: -421.595 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.002 local terms energy: -164.787252 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -572.744078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.744078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.102185 (E_RNA) where: Base-Base interactions energy: -416.196 where: short stacking energy: -157.702 Base-Backbone interact. energy: -0.019 local terms energy: -156.887566 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -49.677 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: 230 Temperature: 1.150000 Total energy: -581.593083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.593083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.912862 (E_RNA) where: Base-Base interactions energy: -431.173 where: short stacking energy: -165.007 Base-Backbone interact. energy: -0.041 local terms energy: -150.698664 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -563.373345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.373345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.619433 (E_RNA) where: Base-Base interactions energy: -414.270 where: short stacking energy: -162.902 Base-Backbone interact. energy: -0.002 local terms energy: -149.347149 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -543.272489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.272489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.813093 (E_RNA) where: Base-Base interactions energy: -398.221 where: short stacking energy: -146.475 Base-Backbone interact. energy: -0.577 local terms energy: -145.015689 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -47.152 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: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -511.541335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.541335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.839516 (E_RNA) where: Base-Base interactions energy: -383.924 where: short stacking energy: -135.467 Base-Backbone interact. energy: -0.009 local terms energy: -127.906245 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -44.303 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: 230 Temperature: 1.350000 Total energy: -487.663987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.663987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.246264 (E_RNA) where: Base-Base interactions energy: -365.143 where: short stacking energy: -131.597 Base-Backbone interact. energy: 2.288 local terms energy: -125.391287 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -37.718 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: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -597.136488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.136488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.257563 (E_RNA) where: Base-Base interactions energy: -438.547 where: short stacking energy: -169.725 Base-Backbone interact. energy: -0.001 local terms energy: -158.710465 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -52.469 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: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -595.989812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.989812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.301608 (E_RNA) where: Base-Base interactions energy: -433.862 where: short stacking energy: -166.865 Base-Backbone interact. energy: -0.212 local terms energy: -162.228328 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -607.486596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.486596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.837640 (E_RNA) where: Base-Base interactions energy: -440.419 where: short stacking energy: -170.399 Base-Backbone interact. energy: -0.000 local terms energy: -167.418172 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -50.502 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: 231 Temperature: 1.050000 Total energy: -581.998288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.998288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.151150 (E_RNA) where: Base-Base interactions energy: -427.869 where: short stacking energy: -162.047 Base-Backbone interact. energy: -0.003 local terms energy: -154.278439 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -583.020228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.020228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.181479 (E_RNA) where: Base-Base interactions energy: -426.374 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.001 local terms energy: -156.806145 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -565.375127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.375127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.621442 (E_RNA) where: Base-Base interactions energy: -415.800 where: short stacking energy: -156.230 Base-Backbone interact. energy: 0.342 local terms energy: -150.163725 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -572.525223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.525223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.999720 (E_RNA) where: Base-Base interactions energy: -420.107 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.001 local terms energy: -152.892042 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -533.517045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.517045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.895553 (E_RNA) where: Base-Base interactions energy: -404.232 where: short stacking energy: -145.886 Base-Backbone interact. energy: -0.038 local terms energy: -129.625117 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -45.186 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: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -520.578381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.578381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.653018 (E_RNA) where: Base-Base interactions energy: -401.631 where: short stacking energy: -153.611 Base-Backbone interact. energy: 0.510 local terms energy: -120.532175 where: bonds (distance) C4'-P energy: -7.365 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -492.964461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.964461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.591535 (E_RNA) where: Base-Base interactions energy: -357.133 where: short stacking energy: -132.408 Base-Backbone interact. energy: -1.719 local terms energy: -134.739961 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -600.870792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.870792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.022562 (E_RNA) where: Base-Base interactions energy: -432.071 where: short stacking energy: -169.661 Base-Backbone interact. energy: -0.001 local terms energy: -168.950918 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -51.097 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: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -593.123894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.123894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.348885 (E_RNA) where: Base-Base interactions energy: -426.823 where: short stacking energy: -161.944 Base-Backbone interact. energy: -0.005 local terms energy: -166.520743 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -595.686501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.686501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.997014 (E_RNA) where: Base-Base interactions energy: -435.553 where: short stacking energy: -172.928 Base-Backbone interact. energy: -0.002 local terms energy: -160.442379 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -50.941 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: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -579.331184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.331184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.526091 (E_RNA) where: Base-Base interactions energy: -422.309 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.009 local terms energy: -157.208489 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -581.571745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.571745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.977490 (E_RNA) where: Base-Base interactions energy: -422.974 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.166 local terms energy: -158.836760 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -50.950 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: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -576.799043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.799043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.003543 (E_RNA) where: Base-Base interactions energy: -423.500 where: short stacking energy: -155.546 Base-Backbone interact. energy: -0.001 local terms energy: -153.503007 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -529.790160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.790160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.145620 (E_RNA) where: Base-Base interactions energy: -401.009 where: short stacking energy: -151.266 Base-Backbone interact. energy: -0.018 local terms energy: -129.118470 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -566.880410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.880410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.176310 (E_RNA) where: Base-Base interactions energy: -424.628 where: short stacking energy: -166.259 Base-Backbone interact. energy: -0.017 local terms energy: -142.531204 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -50.424 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: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -532.896063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.896063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.341664 (E_RNA) where: Base-Base interactions energy: -401.761 where: short stacking energy: -149.606 Base-Backbone interact. energy: -0.047 local terms energy: -131.533656 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -46.668 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: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -475.060863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.060863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.969947 (E_RNA) where: Base-Base interactions energy: -354.553 where: short stacking energy: -135.098 Base-Backbone interact. energy: 2.520 local terms energy: -126.832879 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -604.387565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.387565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.541707 (E_RNA) where: Base-Base interactions energy: -438.116 where: short stacking energy: -170.455 Base-Backbone interact. energy: -0.001 local terms energy: -166.425030 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -48.863 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: 233 Temperature: 0.950000 Total energy: -592.693139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.693139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.746539 (E_RNA) where: Base-Base interactions energy: -436.647 where: short stacking energy: -169.281 Base-Backbone interact. energy: -0.059 local terms energy: -156.040031 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -585.745105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.745105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.970210 (E_RNA) where: Base-Base interactions energy: -429.565 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.009 local terms energy: -156.396288 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -573.690880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.690880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.931390 (E_RNA) where: Base-Base interactions energy: -426.816 where: short stacking energy: -164.624 Base-Backbone interact. energy: -0.000 local terms energy: -147.115419 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -562.573113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.573113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.104302 (E_RNA) where: Base-Base interactions energy: -412.134 where: short stacking energy: -160.324 Base-Backbone interact. energy: -0.042 local terms energy: -151.515476 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -568.539913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.539913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.732935 (E_RNA) where: Base-Base interactions energy: -418.945 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.001 local terms energy: -149.786517 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -547.101627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.101627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.442811 (E_RNA) where: Base-Base interactions energy: -400.633 where: short stacking energy: -150.175 Base-Backbone interact. energy: -0.014 local terms energy: -147.519994 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -553.877390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.877390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.442861 (E_RNA) where: Base-Base interactions energy: -415.646 where: short stacking energy: -162.551 Base-Backbone interact. energy: -0.073 local terms energy: -138.723040 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -46.964 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: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -553.989982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.989982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.249864 (E_RNA) where: Base-Base interactions energy: -400.525 where: short stacking energy: -156.116 Base-Backbone interact. energy: -0.006 local terms energy: -153.719705 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -47.966 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: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -464.017589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.017589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.948578 (E_RNA) where: Base-Base interactions energy: -348.603 where: short stacking energy: -127.904 Base-Backbone interact. energy: -0.415 local terms energy: -119.930249 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 4.931 (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: 234 Temperature: 0.900000 Total energy: -607.813707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.813707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.059606 (E_RNA) where: Base-Base interactions energy: -443.163 where: short stacking energy: -170.250 Base-Backbone interact. energy: -0.001 local terms energy: -165.035307 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -599.668339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.668339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.197877 (E_RNA) where: Base-Base interactions energy: -444.407 where: short stacking energy: -176.857 Base-Backbone interact. energy: -0.123 local terms energy: -155.668540 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -51.405 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: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -569.744670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.744670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.918715 (E_RNA) where: Base-Base interactions energy: -422.983 where: short stacking energy: -164.354 Base-Backbone interact. energy: -0.001 local terms energy: -146.934837 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -48.100 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: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -581.561974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.561974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.084806 (E_RNA) where: Base-Base interactions energy: -424.787 where: short stacking energy: -167.862 Base-Backbone interact. energy: -0.211 local terms energy: -157.086270 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -49.612 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: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -579.536470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.536470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.768997 (E_RNA) where: Base-Base interactions energy: -424.401 where: short stacking energy: -166.268 Base-Backbone interact. energy: -0.010 local terms energy: -155.358164 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -565.720536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.720536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.155967 (E_RNA) where: Base-Base interactions energy: -418.752 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.002 local terms energy: -148.639340 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -547.187748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.187748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.467211 (E_RNA) where: Base-Base interactions energy: -410.841 where: short stacking energy: -159.990 Base-Backbone interact. energy: 0.409 local terms energy: -137.036034 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -48.573 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: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -556.018870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.018870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.505463 (E_RNA) where: Base-Base interactions energy: -416.986 where: short stacking energy: -158.372 Base-Backbone interact. energy: -0.002 local terms energy: -140.638486 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -545.898646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.898646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.321928 (E_RNA) where: Base-Base interactions energy: -404.549 where: short stacking energy: -154.364 Base-Backbone interact. energy: -0.280 local terms energy: -141.493083 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -50.077 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: 234 Temperature: 1.350000 Total energy: -447.635394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.635394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.453429 (E_RNA) where: Base-Base interactions energy: -355.517 where: short stacking energy: -131.484 Base-Backbone interact. energy: -0.009 local terms energy: -95.227350 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -604.165697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.165697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.470820 (E_RNA) where: Base-Base interactions energy: -436.435 where: short stacking energy: -173.847 Base-Backbone interact. energy: -0.280 local terms energy: -168.976187 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -593.045370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.045370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.407453 (E_RNA) where: Base-Base interactions energy: -434.339 where: short stacking energy: -166.595 Base-Backbone interact. energy: -0.002 local terms energy: -159.066928 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -578.226940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.226940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.335362 (E_RNA) where: Base-Base interactions energy: -429.227 where: short stacking energy: -164.697 Base-Backbone interact. energy: -0.051 local terms energy: -149.057746 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -47.607 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: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -595.017291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.017291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.094575 (E_RNA) where: Base-Base interactions energy: -439.771 where: short stacking energy: -168.469 Base-Backbone interact. energy: -0.002 local terms energy: -155.321556 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -584.260365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.260365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.522141 (E_RNA) where: Base-Base interactions energy: -426.179 where: short stacking energy: -162.454 Base-Backbone interact. energy: -0.001 local terms energy: -158.342680 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -574.838155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.838155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.328449 (E_RNA) where: Base-Base interactions energy: -423.855 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.002 local terms energy: -151.471633 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -50.876 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: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -546.750360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.750360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.276922 (E_RNA) where: Base-Base interactions energy: -400.236 where: short stacking energy: -152.083 Base-Backbone interact. energy: -0.283 local terms energy: -146.758107 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -547.431576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.431576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.777046 (E_RNA) where: Base-Base interactions energy: -404.716 where: short stacking energy: -156.810 Base-Backbone interact. energy: -0.009 local terms energy: -143.333876 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.345 (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: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -550.104881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.104881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.859541 (E_RNA) where: Base-Base interactions energy: -400.445 where: short stacking energy: -154.875 Base-Backbone interact. energy: -0.005 local terms energy: -150.409835 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -485.425955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.425955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.014379 (E_RNA) where: Base-Base interactions energy: -370.397 where: short stacking energy: -136.676 Base-Backbone interact. energy: 0.574 local terms energy: -117.191471 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -40.956 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -611.816685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.816685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.123318 (E_RNA) where: Base-Base interactions energy: -441.408 where: short stacking energy: -171.289 Base-Backbone interact. energy: -0.002 local terms energy: -170.713550 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -594.909709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.909709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.187055 (E_RNA) where: Base-Base interactions energy: -424.222 where: short stacking energy: -169.580 Base-Backbone interact. energy: -0.044 local terms energy: -170.921281 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -49.795 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: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -594.251566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.251566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.350549 (E_RNA) where: Base-Base interactions energy: -429.979 where: short stacking energy: -165.646 Base-Backbone interact. energy: -0.053 local terms energy: -164.317961 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -52.464 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -586.181944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.181944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.677722 (E_RNA) where: Base-Base interactions energy: -424.211 where: short stacking energy: -162.226 Base-Backbone interact. energy: -0.216 local terms energy: -163.322740 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -569.624114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.624114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.768581 (E_RNA) where: Base-Base interactions energy: -418.655 where: short stacking energy: -160.679 Base-Backbone interact. energy: -0.066 local terms energy: -151.047544 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -576.880494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.880494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.105877 (E_RNA) where: Base-Base interactions energy: -423.440 where: short stacking energy: -163.682 Base-Backbone interact. energy: -0.083 local terms energy: -153.583655 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -560.311422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.311422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.825491 (E_RNA) where: Base-Base interactions energy: -402.714 where: short stacking energy: -152.986 Base-Backbone interact. energy: -0.000 local terms energy: -158.111274 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -550.077269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.077269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.155011 (E_RNA) where: Base-Base interactions energy: -409.033 where: short stacking energy: -156.441 Base-Backbone interact. energy: -0.043 local terms energy: -141.078703 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -46.745 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: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -507.637895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.637895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.974537 (E_RNA) where: Base-Base interactions energy: -372.576 where: short stacking energy: -136.591 Base-Backbone interact. energy: 0.041 local terms energy: -135.440261 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -40.314 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: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -548.014712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.014712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.593722 (E_RNA) where: Base-Base interactions energy: -395.887 where: short stacking energy: -153.981 Base-Backbone interact. energy: -0.020 local terms energy: -152.686912 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -596.400500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.400500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.432016 (E_RNA) where: Base-Base interactions energy: -426.639 where: short stacking energy: -164.584 Base-Backbone interact. energy: -0.000 local terms energy: -169.792264 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -603.998673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.998673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.122210 (E_RNA) where: Base-Base interactions energy: -444.730 where: short stacking energy: -170.760 Base-Backbone interact. energy: -0.000 local terms energy: -159.392304 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -51.688 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: 237 Temperature: 1.000000 Total energy: -591.944762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.944762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.324027 (E_RNA) where: Base-Base interactions energy: -429.646 where: short stacking energy: -162.465 Base-Backbone interact. energy: -0.018 local terms energy: -162.660536 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -52.282 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -585.067247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.067247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.514482 (E_RNA) where: Base-Base interactions energy: -427.770 where: short stacking energy: -163.934 Base-Backbone interact. energy: -0.000 local terms energy: -157.743942 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -575.415198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.415198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.845640 (E_RNA) where: Base-Base interactions energy: -416.387 where: short stacking energy: -156.180 Base-Backbone interact. energy: -0.002 local terms energy: -159.457021 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -574.153604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.153604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.259489 (E_RNA) where: Base-Base interactions energy: -432.268 where: short stacking energy: -169.016 Base-Backbone interact. energy: -0.001 local terms energy: -141.990072 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -576.656380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.656380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.428236 (E_RNA) where: Base-Base interactions energy: -426.236 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.042 local terms energy: -151.150888 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -49.023 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: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -496.475775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.475775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.767279 (E_RNA) where: Base-Base interactions energy: -361.931 where: short stacking energy: -134.844 Base-Backbone interact. energy: -0.522 local terms energy: -135.314347 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -549.252531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.252531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.422977 (E_RNA) where: Base-Base interactions energy: -415.582 where: short stacking energy: -154.032 Base-Backbone interact. energy: -0.003 local terms energy: -133.837765 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -46.771 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: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -547.889413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.889413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.463164 (E_RNA) where: Base-Base interactions energy: -400.765 where: short stacking energy: -156.337 Base-Backbone interact. energy: -0.034 local terms energy: -147.664282 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -600.877802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.877802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.986601 (E_RNA) where: Base-Base interactions energy: -444.036 where: short stacking energy: -170.826 Base-Backbone interact. energy: -0.001 local terms energy: -156.949232 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -48.390 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: 238 Temperature: 0.950000 Total energy: -596.348919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.348919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.505277 (E_RNA) where: Base-Base interactions energy: -438.140 where: short stacking energy: -167.943 Base-Backbone interact. energy: -0.002 local terms energy: -158.552595 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -597.131557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.131557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.534655 (E_RNA) where: Base-Base interactions energy: -434.241 where: short stacking energy: -166.209 Base-Backbone interact. energy: -0.000 local terms energy: -163.789724 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -592.325976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.325976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.514035 (E_RNA) where: Base-Base interactions energy: -427.864 where: short stacking energy: -167.835 Base-Backbone interact. energy: 0.188 local terms energy: -164.838565 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -586.989816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.989816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.207301 (E_RNA) where: Base-Base interactions energy: -435.230 where: short stacking energy: -169.153 Base-Backbone interact. energy: -0.000 local terms energy: -151.977330 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -47.142 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: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -570.448522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.448522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.470056 (E_RNA) where: Base-Base interactions energy: -428.050 where: short stacking energy: -163.058 Base-Backbone interact. energy: -0.005 local terms energy: -142.968275 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -501.781183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.781183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.845314 (E_RNA) where: Base-Base interactions energy: -373.622 where: short stacking energy: -138.104 Base-Backbone interact. energy: 6.098 local terms energy: -135.321023 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -563.955418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.955418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.385507 (E_RNA) where: Base-Base interactions energy: -414.178 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.122 local terms energy: -150.085283 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -561.453107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.453107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.835521 (E_RNA) where: Base-Base interactions energy: -409.885 where: short stacking energy: -155.419 Base-Backbone interact. energy: -0.002 local terms energy: -151.949016 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -49.777 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: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -536.030464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.030464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.349823 (E_RNA) where: Base-Base interactions energy: -398.154 where: short stacking energy: -153.049 Base-Backbone interact. energy: -0.613 local terms energy: -137.582646 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -46.753 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: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -604.171619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.171619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.192266 (E_RNA) where: Base-Base interactions energy: -444.126 where: short stacking energy: -174.193 Base-Backbone interact. energy: -0.001 local terms energy: -160.065878 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -52.486 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: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -596.140460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.140460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.354054 (E_RNA) where: Base-Base interactions energy: -438.423 where: short stacking energy: -169.424 Base-Backbone interact. energy: -0.160 local terms energy: -157.770639 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -581.969730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.969730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.100943 (E_RNA) where: Base-Base interactions energy: -414.214 where: short stacking energy: -158.203 Base-Backbone interact. energy: -0.166 local terms energy: -167.721176 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -50.585 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: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -589.738427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.738427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.043582 (E_RNA) where: Base-Base interactions energy: -422.849 where: short stacking energy: -166.242 Base-Backbone interact. energy: -0.401 local terms energy: -166.793791 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -576.284759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.284759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.396347 (E_RNA) where: Base-Base interactions energy: -425.737 where: short stacking energy: -166.660 Base-Backbone interact. energy: -0.001 local terms energy: -150.657528 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -560.134986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.134986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.820122 (E_RNA) where: Base-Base interactions energy: -402.656 where: short stacking energy: -158.670 Base-Backbone interact. energy: -0.002 local terms energy: -158.680491 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -506.855374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.855374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.981838 (E_RNA) where: Base-Base interactions energy: -371.162 where: short stacking energy: -134.235 Base-Backbone interact. energy: -0.397 local terms energy: -136.422361 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -566.036405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.036405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.335373 (E_RNA) where: Base-Base interactions energy: -414.324 where: short stacking energy: -165.735 Base-Backbone interact. energy: -0.239 local terms energy: -151.771918 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -48.538 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: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -573.477869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.477869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.919952 (E_RNA) where: Base-Base interactions energy: -428.009 where: short stacking energy: -163.694 Base-Backbone interact. energy: -0.010 local terms energy: -145.900350 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -49.408 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: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -544.938865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.938865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.171862 (E_RNA) where: Base-Base interactions energy: -411.303 where: short stacking energy: -159.781 Base-Backbone interact. energy: -0.052 local terms energy: -133.817128 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -46.777 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: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -603.719882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.719882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.279496 (E_RNA) where: Base-Base interactions energy: -434.336 where: short stacking energy: -164.660 Base-Backbone interact. energy: -0.413 local terms energy: -169.531023 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -50.824 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: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -607.471719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.471719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.663343 (E_RNA) where: Base-Base interactions energy: -447.297 where: short stacking energy: -174.478 Base-Backbone interact. energy: -0.021 local terms energy: -160.546225 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -586.428907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.428907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.829810 (E_RNA) where: Base-Base interactions energy: -426.079 where: short stacking energy: -163.153 Base-Backbone interact. energy: -0.004 local terms energy: -160.747018 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -586.707058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.707058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.816101 (E_RNA) where: Base-Base interactions energy: -430.292 where: short stacking energy: -166.977 Base-Backbone interact. energy: -0.000 local terms energy: -156.524246 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -575.093182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.093182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.505486 (E_RNA) where: Base-Base interactions energy: -424.235 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.001 local terms energy: -151.270029 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -575.379916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.379916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.956615 (E_RNA) where: Base-Base interactions energy: -430.238 where: short stacking energy: -163.174 Base-Backbone interact. energy: -0.001 local terms energy: -146.631550 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -557.561379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.561379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.857632 (E_RNA) where: Base-Base interactions energy: -408.853 where: short stacking energy: -150.148 Base-Backbone interact. energy: -0.003 local terms energy: -149.001408 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -49.717 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: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -510.504733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.504733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.198208 (E_RNA) where: Base-Base interactions energy: -372.424 where: short stacking energy: -140.108 Base-Backbone interact. energy: 1.437 local terms energy: -141.211349 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -548.554312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.554312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.131447 (E_RNA) where: Base-Base interactions energy: -408.250 where: short stacking energy: -155.890 Base-Backbone interact. energy: -0.003 local terms energy: -140.975734 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.577 (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: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -545.537218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.537218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.017274 (E_RNA) where: Base-Base interactions energy: -403.751 where: short stacking energy: -158.720 Base-Backbone interact. energy: -0.001 local terms energy: -142.265293 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -604.372493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.372493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.603881 (E_RNA) where: Base-Base interactions energy: -444.607 where: short stacking energy: -172.374 Base-Backbone interact. energy: -0.001 local terms energy: -159.996068 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -600.794075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.794075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.842268 (E_RNA) where: Base-Base interactions energy: -437.709 where: short stacking energy: -167.787 Base-Backbone interact. energy: -0.003 local terms energy: -163.130196 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -51.829 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: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -595.437538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.437538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.565737 (E_RNA) where: Base-Base interactions energy: -435.349 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.001 local terms energy: -160.216563 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -585.154862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.154862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.378238 (E_RNA) where: Base-Base interactions energy: -435.685 where: short stacking energy: -166.627 Base-Backbone interact. energy: -0.001 local terms energy: -149.692442 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -51.087 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: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -578.035189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.035189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.121157 (E_RNA) where: Base-Base interactions energy: -426.483 where: short stacking energy: -160.103 Base-Backbone interact. energy: -0.003 local terms energy: -151.635466 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -564.019794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.019794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.430275 (E_RNA) where: Base-Base interactions energy: -420.464 where: short stacking energy: -158.407 Base-Backbone interact. energy: -0.042 local terms energy: -143.924382 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -47.085 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: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -558.432452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.432452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.881733 (E_RNA) where: Base-Base interactions energy: -408.596 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.000 local terms energy: -150.285121 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -551.693139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.693139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.916888 (E_RNA) where: Base-Base interactions energy: -411.535 where: short stacking energy: -159.493 Base-Backbone interact. energy: -0.119 local terms energy: -140.475533 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -487.631284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.631284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.561251 (E_RNA) where: Base-Base interactions energy: -363.453 where: short stacking energy: -137.354 Base-Backbone interact. energy: -0.547 local terms energy: -128.560859 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 4.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -537.628159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.628159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.877022 (E_RNA) where: Base-Base interactions energy: -403.912 where: short stacking energy: -157.333 Base-Backbone interact. energy: -0.003 local terms energy: -133.962336 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -49.226 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: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -604.712083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.712083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.954708 (E_RNA) where: Base-Base interactions energy: -433.824 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.002 local terms energy: -171.129337 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -48.813 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: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -602.293251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.293251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.393113 (E_RNA) where: Base-Base interactions energy: -438.258 where: short stacking energy: -167.797 Base-Backbone interact. energy: -0.001 local terms energy: -164.133438 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -52.340 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: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -588.725885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.725885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.891161 (E_RNA) where: Base-Base interactions energy: -430.119 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.001 local terms energy: -158.770798 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -50.734 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: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -584.908025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.908025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.996343 (E_RNA) where: Base-Base interactions energy: -429.418 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.004 local terms energy: -155.575336 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -49.500 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: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -569.533634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.533634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.178867 (E_RNA) where: Base-Base interactions energy: -424.520 where: short stacking energy: -160.268 Base-Backbone interact. energy: -0.001 local terms energy: -146.252120 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -568.181859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.181859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.508411 (E_RNA) where: Base-Base interactions energy: -416.973 where: short stacking energy: -159.974 Base-Backbone interact. energy: -0.010 local terms energy: -151.525269 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -564.396330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.396330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.912805 (E_RNA) where: Base-Base interactions energy: -416.538 where: short stacking energy: -157.794 Base-Backbone interact. energy: -0.004 local terms energy: -148.370809 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -48.994 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: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -554.526925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.526925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.135298 (E_RNA) where: Base-Base interactions energy: -416.415 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.005 local terms energy: -138.715592 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -47.517 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: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -552.597570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.597570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.080621 (E_RNA) where: Base-Base interactions energy: -414.858 where: short stacking energy: -156.475 Base-Backbone interact. energy: -0.001 local terms energy: -138.221802 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -48.161 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: 242 Temperature: 1.350000 Total energy: -455.130633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.130633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.260018 (E_RNA) where: Base-Base interactions energy: -353.636 where: short stacking energy: -134.786 Base-Backbone interact. energy: -0.519 local terms energy: -103.105598 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -32.284 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: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -606.370304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.370304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.604198 (E_RNA) where: Base-Base interactions energy: -434.605 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.004 local terms energy: -171.995402 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -595.220011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.220011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.493547 (E_RNA) where: Base-Base interactions energy: -434.391 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.044 local terms energy: -161.059239 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -592.283275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.283275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.707765 (E_RNA) where: Base-Base interactions energy: -436.139 where: short stacking energy: -163.408 Base-Backbone interact. energy: -0.126 local terms energy: -156.442272 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -48.624 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: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -582.695447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.695447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.973224 (E_RNA) where: Base-Base interactions energy: -425.646 where: short stacking energy: -161.389 Base-Backbone interact. energy: -0.001 local terms energy: -157.326491 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -548.692604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.692604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.074793 (E_RNA) where: Base-Base interactions energy: -415.740 where: short stacking energy: -153.904 Base-Backbone interact. energy: -0.051 local terms energy: -133.283146 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -565.333551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.333551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.502277 (E_RNA) where: Base-Base interactions energy: -413.147 where: short stacking energy: -155.094 Base-Backbone interact. energy: -0.005 local terms energy: -152.836736 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -567.090515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.090515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.038382 (E_RNA) where: Base-Base interactions energy: -422.317 where: short stacking energy: -165.696 Base-Backbone interact. energy: -0.003 local terms energy: -145.717933 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -46.976 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: 243 Temperature: 1.250000 Total energy: -559.503362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.503362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.872458 (E_RNA) where: Base-Base interactions energy: -415.447 where: short stacking energy: -159.246 Base-Backbone interact. energy: -0.008 local terms energy: -144.417600 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -557.289555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.289555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.651509 (E_RNA) where: Base-Base interactions energy: -409.176 where: short stacking energy: -156.423 Base-Backbone interact. energy: -0.008 local terms energy: -148.466804 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -47.772 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: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -473.074420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.074420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.849846 (E_RNA) where: Base-Base interactions energy: -343.186 where: short stacking energy: -135.453 Base-Backbone interact. energy: -0.249 local terms energy: -133.488476 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -603.031320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.031320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.309270 (E_RNA) where: Base-Base interactions energy: -440.421 where: short stacking energy: -170.664 Base-Backbone interact. energy: -0.003 local terms energy: -162.885559 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -51.650 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: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -595.121953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.121953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.228038 (E_RNA) where: Base-Base interactions energy: -436.429 where: short stacking energy: -169.179 Base-Backbone interact. energy: -0.002 local terms energy: -158.797600 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -588.116550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.116550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.392700 (E_RNA) where: Base-Base interactions energy: -421.969 where: short stacking energy: -158.731 Base-Backbone interact. energy: -0.010 local terms energy: -166.413797 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -589.646347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.646347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.899061 (E_RNA) where: Base-Base interactions energy: -433.513 where: short stacking energy: -168.025 Base-Backbone interact. energy: -0.002 local terms energy: -156.383244 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -49.074 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: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -578.997399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.997399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.252791 (E_RNA) where: Base-Base interactions energy: -427.577 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.002 local terms energy: -151.672818 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -548.412652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.412652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.077583 (E_RNA) where: Base-Base interactions energy: -416.130 where: short stacking energy: -160.059 Base-Backbone interact. energy: -0.698 local terms energy: -132.249539 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -568.953323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.953323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.036600 (E_RNA) where: Base-Base interactions energy: -416.440 where: short stacking energy: -155.346 Base-Backbone interact. energy: -0.055 local terms energy: -152.732489 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -45.242 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -553.533079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.533079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.913989 (E_RNA) where: Base-Base interactions energy: -410.074 where: short stacking energy: -157.098 Base-Backbone interact. energy: -0.135 local terms energy: -143.705166 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -51.322 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: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -545.689572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.689572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.274239 (E_RNA) where: Base-Base interactions energy: -410.699 where: short stacking energy: -157.777 Base-Backbone interact. energy: -0.003 local terms energy: -135.571696 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -47.907 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: 244 Temperature: 1.350000 Total energy: -475.502777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.502777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.278336 (E_RNA) where: Base-Base interactions energy: -349.384 where: short stacking energy: -132.913 Base-Backbone interact. energy: -0.019 local terms energy: -127.874842 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -598.858075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.858075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.863312 (E_RNA) where: Base-Base interactions energy: -447.386 where: short stacking energy: -173.645 Base-Backbone interact. energy: -0.003 local terms energy: -151.474351 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -49.766 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: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -593.871520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.871520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.268304 (E_RNA) where: Base-Base interactions energy: -436.797 where: short stacking energy: -169.491 Base-Backbone interact. energy: -0.002 local terms energy: -157.469528 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -593.350658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.350658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.409108 (E_RNA) where: Base-Base interactions energy: -430.984 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.002 local terms energy: -162.423226 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -584.907613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.907613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.167611 (E_RNA) where: Base-Base interactions energy: -431.692 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.000 local terms energy: -153.475450 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -52.421 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -595.897083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.897083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.929757 (E_RNA) where: Base-Base interactions energy: -438.215 where: short stacking energy: -167.894 Base-Backbone interact. energy: -0.003 local terms energy: -157.711731 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -580.092601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.092601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.340217 (E_RNA) where: Base-Base interactions energy: -426.867 where: short stacking energy: -162.255 Base-Backbone interact. energy: -0.239 local terms energy: -155.300412 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -558.842557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.842557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.087561 (E_RNA) where: Base-Base interactions energy: -423.910 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.000 local terms energy: -135.177213 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -47.215 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: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -552.714955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.714955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.948286 (E_RNA) where: Base-Base interactions energy: -411.462 where: short stacking energy: -160.980 Base-Backbone interact. energy: -0.001 local terms energy: -141.485713 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -47.376 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: 245 Temperature: 1.300000 Total energy: -558.796007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.796007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.946033 (E_RNA) where: Base-Base interactions energy: -425.466 where: short stacking energy: -164.302 Base-Backbone interact. energy: 0.215 local terms energy: -133.694307 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -49.056 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: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -469.610914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.610914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.943404 (E_RNA) where: Base-Base interactions energy: -349.393 where: short stacking energy: -128.595 Base-Backbone interact. energy: -0.292 local terms energy: -126.257734 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 6.332 (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: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -604.518507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.518507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.673187 (E_RNA) where: Base-Base interactions energy: -447.227 where: short stacking energy: -173.539 Base-Backbone interact. energy: -0.005 local terms energy: -157.441556 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -606.475082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.475082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.643508 (E_RNA) where: Base-Base interactions energy: -442.034 where: short stacking energy: -174.471 Base-Backbone interact. energy: -0.042 local terms energy: -164.567562 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -579.672676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.672676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.960287 (E_RNA) where: Base-Base interactions energy: -419.531 where: short stacking energy: -161.975 Base-Backbone interact. energy: -0.245 local terms energy: -160.254563 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -587.472653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.472653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.810415 (E_RNA) where: Base-Base interactions energy: -430.457 where: short stacking energy: -167.006 Base-Backbone interact. energy: -0.075 local terms energy: -157.278334 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -51.332 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: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -576.727577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.727577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.774621 (E_RNA) where: Base-Base interactions energy: -419.196 where: short stacking energy: -163.752 Base-Backbone interact. energy: 1.071 local terms energy: -161.090059 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.440 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -572.665638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.665638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.926759 (E_RNA) where: Base-Base interactions energy: -420.594 where: short stacking energy: -159.986 Base-Backbone interact. energy: -0.001 local terms energy: -152.332210 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -555.820374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.820374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.899565 (E_RNA) where: Base-Base interactions energy: -420.458 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.050 local terms energy: -135.392466 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -47.642 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: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -542.939209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.939209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.459261 (E_RNA) where: Base-Base interactions energy: -400.741 where: short stacking energy: -155.337 Base-Backbone interact. energy: 0.860 local terms energy: -143.577500 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -47.368 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: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -567.436618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.436618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.821732 (E_RNA) where: Base-Base interactions energy: -411.828 where: short stacking energy: -159.597 Base-Backbone interact. energy: -0.006 local terms energy: -155.988308 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -50.248 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: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -463.131610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.131610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.069340 (E_RNA) where: Base-Base interactions energy: -354.154 where: short stacking energy: -134.136 Base-Backbone interact. energy: -0.327 local terms energy: -113.587824 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 4.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -598.914669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.914669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.422248 (E_RNA) where: Base-Base interactions energy: -443.711 where: short stacking energy: -173.839 Base-Backbone interact. energy: -0.240 local terms energy: -155.471025 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -598.227238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.227238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.451015 (E_RNA) where: Base-Base interactions energy: -438.262 where: short stacking energy: -174.069 Base-Backbone interact. energy: -0.124 local terms energy: -160.064959 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -50.412 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: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -590.586339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.586339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.811071 (E_RNA) where: Base-Base interactions energy: -433.530 where: short stacking energy: -165.252 Base-Backbone interact. energy: -0.033 local terms energy: -157.708084 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.225 (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: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -575.934572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.934572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.103878 (E_RNA) where: Base-Base interactions energy: -423.922 where: short stacking energy: -163.580 Base-Backbone interact. energy: -0.003 local terms energy: -154.788191 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.609 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -580.347509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.347509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.560348 (E_RNA) where: Base-Base interactions energy: -426.696 where: short stacking energy: -165.705 Base-Backbone interact. energy: -0.000 local terms energy: -153.864455 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -560.405881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.405881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.538097 (E_RNA) where: Base-Base interactions energy: -406.740 where: short stacking energy: -153.488 Base-Backbone interact. energy: -0.000 local terms energy: -153.798214 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -558.856255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.856255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.528541 (E_RNA) where: Base-Base interactions energy: -408.178 where: short stacking energy: -158.296 Base-Backbone interact. energy: 1.536 local terms energy: -152.885945 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -48.478 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: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -547.455032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.455032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.334239 (E_RNA) where: Base-Base interactions energy: -405.794 where: short stacking energy: -153.516 Base-Backbone interact. energy: -0.002 local terms energy: -142.538659 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -568.713859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.713859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.206143 (E_RNA) where: Base-Base interactions energy: -414.712 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.002 local terms energy: -154.492274 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -47.977 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: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -470.150229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.150229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.743445 (E_RNA) where: Base-Base interactions energy: -356.298 where: short stacking energy: -136.843 Base-Backbone interact. energy: -0.130 local terms energy: -117.315643 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -33.971 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: 248 Temperature: 0.900000 Total energy: -601.153929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.153929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.549030 (E_RNA) where: Base-Base interactions energy: -435.803 where: short stacking energy: -171.000 Base-Backbone interact. energy: -0.003 local terms energy: -165.743242 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -50.517 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: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -587.210770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.210770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.439664 (E_RNA) where: Base-Base interactions energy: -434.978 where: short stacking energy: -165.449 Base-Backbone interact. energy: -0.449 local terms energy: -152.011835 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -586.563788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.563788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.599495 (E_RNA) where: Base-Base interactions energy: -426.702 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.002 local terms energy: -161.081560 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -582.766391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.766391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.946985 (E_RNA) where: Base-Base interactions energy: -430.683 where: short stacking energy: -162.423 Base-Backbone interact. energy: -0.403 local terms energy: -152.166380 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -579.505221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.505221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.911948 (E_RNA) where: Base-Base interactions energy: -419.326 where: short stacking energy: -160.826 Base-Backbone interact. energy: -0.020 local terms energy: -160.566213 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -47.884 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: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -577.811473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.811473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.946925 (E_RNA) where: Base-Base interactions energy: -419.985 where: short stacking energy: -159.052 Base-Backbone interact. energy: -0.003 local terms energy: -157.958994 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -50.162 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: 248 Temperature: 1.200000 Total energy: -555.845065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.845065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.229466 (E_RNA) where: Base-Base interactions energy: -408.070 where: short stacking energy: -154.404 Base-Backbone interact. energy: -0.289 local terms energy: -147.870004 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -556.699775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.699775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.450023 (E_RNA) where: Base-Base interactions energy: -416.739 where: short stacking energy: -167.688 Base-Backbone interact. energy: -0.006 local terms energy: -140.705341 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -47.882 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: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -556.888060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.888060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.268266 (E_RNA) where: Base-Base interactions energy: -409.701 where: short stacking energy: -163.763 Base-Backbone interact. energy: -0.001 local terms energy: -147.565817 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -476.611374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.611374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.164848 (E_RNA) where: Base-Base interactions energy: -366.897 where: short stacking energy: -132.529 Base-Backbone interact. energy: 0.477 local terms energy: -110.745034 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -39.606 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: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -609.345225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.345225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.507738 (E_RNA) where: Base-Base interactions energy: -442.048 where: short stacking energy: -172.925 Base-Backbone interact. energy: -0.002 local terms energy: -167.456979 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -53.001 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: 249 Temperature: 0.950000 Total energy: -596.286395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.286395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.444700 (E_RNA) where: Base-Base interactions energy: -446.894 where: short stacking energy: -171.162 Base-Backbone interact. energy: -0.008 local terms energy: -149.542299 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -52.236 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: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -587.248744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.248744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.336861 (E_RNA) where: Base-Base interactions energy: -433.530 where: short stacking energy: -163.685 Base-Backbone interact. energy: -0.136 local terms energy: -154.793720 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -589.210915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.210915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.652780 (E_RNA) where: Base-Base interactions energy: -429.937 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.280 local terms energy: -159.732006 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -579.218546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.218546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.438822 (E_RNA) where: Base-Base interactions energy: -424.842 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.000 local terms energy: -154.596764 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -577.931141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.931141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.265601 (E_RNA) where: Base-Base interactions energy: -423.672 where: short stacking energy: -162.289 Base-Backbone interact. energy: -0.001 local terms energy: -154.593539 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -561.643657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.643657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.048278 (E_RNA) where: Base-Base interactions energy: -416.622 where: short stacking energy: -163.382 Base-Backbone interact. energy: -0.003 local terms energy: -145.423748 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -557.944047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.944047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.546963 (E_RNA) where: Base-Base interactions energy: -410.345 where: short stacking energy: -160.317 Base-Backbone interact. energy: -0.001 local terms energy: -148.201699 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -557.837297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.837297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.360277 (E_RNA) where: Base-Base interactions energy: -412.212 where: short stacking energy: -156.970 Base-Backbone interact. energy: -0.001 local terms energy: -146.147159 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -456.781544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.781544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.647624 (E_RNA) where: Base-Base interactions energy: -344.386 where: short stacking energy: -132.277 Base-Backbone interact. energy: 0.369 local terms energy: -115.630965 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -603.096603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.096603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.296449 (E_RNA) where: Base-Base interactions energy: -439.947 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.001 local terms energy: -163.349317 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -47.119 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: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -601.559294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.559294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.107862 (E_RNA) where: Base-Base interactions energy: -435.007 where: short stacking energy: -171.993 Base-Backbone interact. energy: -0.001 local terms energy: -167.100678 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -586.933048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.933048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.472181 (E_RNA) where: Base-Base interactions energy: -424.225 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.002 local terms energy: -163.244872 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -578.056530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.056530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.322525 (E_RNA) where: Base-Base interactions energy: -422.260 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.003 local terms energy: -156.103349 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -582.718624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.718624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.049910 (E_RNA) where: Base-Base interactions energy: -422.848 where: short stacking energy: -166.205 Base-Backbone interact. energy: -0.001 local terms energy: -160.200783 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -50.585 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: 250 Temperature: 1.150000 Total energy: -568.244762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.244762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.140594 (E_RNA) where: Base-Base interactions energy: -419.343 where: short stacking energy: -160.836 Base-Backbone interact. energy: -0.001 local terms energy: -149.796249 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -49.928 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: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -562.142193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.142193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.891198 (E_RNA) where: Base-Base interactions energy: -417.122 where: short stacking energy: -162.917 Base-Backbone interact. energy: -0.001 local terms energy: -145.768754 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -568.249046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.249046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.399991 (E_RNA) where: Base-Base interactions energy: -416.023 where: short stacking energy: -161.846 Base-Backbone interact. energy: -0.003 local terms energy: -153.690830 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -484.891176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.891176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.396491 (E_RNA) where: Base-Base interactions energy: -352.741 where: short stacking energy: -124.107 Base-Backbone interact. energy: -0.591 local terms energy: -133.751548 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -20.098 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: 1.687 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -543.209701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.209701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.053087 (E_RNA) where: Base-Base interactions energy: -411.234 where: short stacking energy: -157.286 Base-Backbone interact. energy: -0.002 local terms energy: -132.817563 where: bonds (distance) C4'-P energy: -10.398 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -51.003 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: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -599.625649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.625649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.696795 (E_RNA) where: Base-Base interactions energy: -434.334 where: short stacking energy: -167.020 Base-Backbone interact. energy: -0.002 local terms energy: -165.360226 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -595.861121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.861121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.966594 (E_RNA) where: Base-Base interactions energy: -436.414 where: short stacking energy: -172.966 Base-Backbone interact. energy: -0.001 local terms energy: -159.551985 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -591.580898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.580898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.591898 (E_RNA) where: Base-Base interactions energy: -429.199 where: short stacking energy: -165.186 Base-Backbone interact. energy: -0.001 local terms energy: -162.893671 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -589.913830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.913830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.837512 (E_RNA) where: Base-Base interactions energy: -430.836 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.003 local terms energy: -159.998295 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -561.896208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.896208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.219739 (E_RNA) where: Base-Base interactions energy: -418.865 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.003 local terms energy: -143.351584 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -48.543 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: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -569.679022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.679022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.842581 (E_RNA) where: Base-Base interactions energy: -418.015 where: short stacking energy: -160.830 Base-Backbone interact. energy: -0.005 local terms energy: -151.822496 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -564.121587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.121587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.175871 (E_RNA) where: Base-Base interactions energy: -428.966 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.001 local terms energy: -135.209139 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -49.536 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: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -540.322140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.322140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.455658 (E_RNA) where: Base-Base interactions energy: -396.697 where: short stacking energy: -148.360 Base-Backbone interact. energy: -0.008 local terms energy: -145.521055 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -479.843204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.843204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.315069 (E_RNA) where: Base-Base interactions energy: -361.296 where: short stacking energy: -123.550 Base-Backbone interact. energy: 1.445 local terms energy: -120.463844 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -541.393957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.393957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.927774 (E_RNA) where: Base-Base interactions energy: -398.357 where: short stacking energy: -154.378 Base-Backbone interact. energy: -0.005 local terms energy: -143.652165 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -602.672506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.672506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.977131 (E_RNA) where: Base-Base interactions energy: -435.700 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.005 local terms energy: -167.272243 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -603.314544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.314544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.425002 (E_RNA) where: Base-Base interactions energy: -434.440 where: short stacking energy: -167.675 Base-Backbone interact. energy: -0.002 local terms energy: -168.983121 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -51.324 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: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -599.431839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.431839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.494555 (E_RNA) where: Base-Base interactions energy: -440.651 where: short stacking energy: -171.600 Base-Backbone interact. energy: -0.001 local terms energy: -158.842613 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -587.112799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.112799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.510596 (E_RNA) where: Base-Base interactions energy: -422.226 where: short stacking energy: -167.449 Base-Backbone interact. energy: -0.000 local terms energy: -165.779594 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -588.451401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.451401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.963297 (E_RNA) where: Base-Base interactions energy: -429.504 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.001 local terms energy: -159.458480 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -48.205 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: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -571.625616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.625616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.145544 (E_RNA) where: Base-Base interactions energy: -415.545 where: short stacking energy: -159.293 Base-Backbone interact. energy: -0.578 local terms energy: -156.022693 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -572.553616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.553616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.685026 (E_RNA) where: Base-Base interactions energy: -421.793 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.043 local terms energy: -150.849017 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -542.904925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.904925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.935129 (E_RNA) where: Base-Base interactions energy: -406.021 where: short stacking energy: -153.556 Base-Backbone interact. energy: -0.042 local terms energy: -139.349585 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -545.475068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.475068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.990927 (E_RNA) where: Base-Base interactions energy: -395.459 where: short stacking energy: -155.824 Base-Backbone interact. energy: -0.004 local terms energy: -154.527780 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -484.658962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.658962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.337773 (E_RNA) where: Base-Base interactions energy: -360.923 where: short stacking energy: -135.218 Base-Backbone interact. energy: -0.236 local terms energy: -125.178838 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -36.897 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: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -604.179738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.179738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.512567 (E_RNA) where: Base-Base interactions energy: -439.066 where: short stacking energy: -168.056 Base-Backbone interact. energy: -0.041 local terms energy: -165.405755 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -599.708111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.708111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.874762 (E_RNA) where: Base-Base interactions energy: -434.578 where: short stacking energy: -171.716 Base-Backbone interact. energy: -0.003 local terms energy: -165.293713 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -598.987580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.987580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.107234 (E_RNA) where: Base-Base interactions energy: -432.220 where: short stacking energy: -170.554 Base-Backbone interact. energy: -0.001 local terms energy: -166.886883 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -50.889 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: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -592.657725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.657725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.809549 (E_RNA) where: Base-Base interactions energy: -432.287 where: short stacking energy: -164.219 Base-Backbone interact. energy: -0.000 local terms energy: -160.522017 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -50.448 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: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -585.498589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.498589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.752852 (E_RNA) where: Base-Base interactions energy: -429.326 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.002 local terms energy: -156.794628 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.254 (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: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -565.481965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.481965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.935118 (E_RNA) where: Base-Base interactions energy: -416.765 where: short stacking energy: -157.109 Base-Backbone interact. energy: -0.002 local terms energy: -149.167971 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -46.520 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: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -568.173818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.173818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.630700 (E_RNA) where: Base-Base interactions energy: -421.446 where: short stacking energy: -158.204 Base-Backbone interact. energy: -0.002 local terms energy: -147.182927 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -550.087055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.087055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.746319 (E_RNA) where: Base-Base interactions energy: -405.763 where: short stacking energy: -158.358 Base-Backbone interact. energy: -0.052 local terms energy: -145.305647 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -540.607730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.607730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.230778 (E_RNA) where: Base-Base interactions energy: -405.999 where: short stacking energy: -152.859 Base-Backbone interact. energy: -0.004 local terms energy: -138.444126 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.217 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -493.554567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.554567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.818502 (E_RNA) where: Base-Base interactions energy: -363.213 where: short stacking energy: -128.318 Base-Backbone interact. energy: 0.124 local terms energy: -130.730252 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -38.690 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: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -604.984223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.984223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.109187 (E_RNA) where: Base-Base interactions energy: -434.677 where: short stacking energy: -169.419 Base-Backbone interact. energy: -0.002 local terms energy: -170.430215 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -51.934 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: 254 Temperature: 0.950000 Total energy: -597.218034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.218034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.261304 (E_RNA) where: Base-Base interactions energy: -440.323 where: short stacking energy: -163.260 Base-Backbone interact. energy: -0.003 local terms energy: -156.936133 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -52.326 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -589.230110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.230110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.480438 (E_RNA) where: Base-Base interactions energy: -427.457 where: short stacking energy: -167.611 Base-Backbone interact. energy: -0.001 local terms energy: -162.022166 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -48.349 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: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -584.847808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.847808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.188829 (E_RNA) where: Base-Base interactions energy: -433.791 where: short stacking energy: -164.327 Base-Backbone interact. energy: -0.001 local terms energy: -151.396568 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -49.352 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: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -572.616975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.616975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.941685 (E_RNA) where: Base-Base interactions energy: -425.612 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.000 local terms energy: -147.329203 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -589.632292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.632292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.833742 (E_RNA) where: Base-Base interactions energy: -430.258 where: short stacking energy: -166.463 Base-Backbone interact. energy: -0.000 local terms energy: -161.285142 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.710 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -558.850205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.850205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.257072 (E_RNA) where: Base-Base interactions energy: -413.802 where: short stacking energy: -159.402 Base-Backbone interact. energy: -0.034 local terms energy: -145.420655 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -541.225269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.225269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.492217 (E_RNA) where: Base-Base interactions energy: -398.614 where: short stacking energy: -147.286 Base-Backbone interact. energy: -0.280 local terms energy: -142.598088 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -48.659 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: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -546.423072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.423072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.644327 (E_RNA) where: Base-Base interactions energy: -398.226 where: short stacking energy: -149.213 Base-Backbone interact. energy: -0.001 local terms energy: -149.951744 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -473.494171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.494171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.985934 (E_RNA) where: Base-Base interactions energy: -358.426 where: short stacking energy: -129.286 Base-Backbone interact. energy: 0.285 local terms energy: -116.845266 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -601.236568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.236568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.327117 (E_RNA) where: Base-Base interactions energy: -442.066 where: short stacking energy: -168.742 Base-Backbone interact. energy: -0.001 local terms energy: -159.259577 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -50.287 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: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -599.707276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.707276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.801039 (E_RNA) where: Base-Base interactions energy: -429.161 where: short stacking energy: -168.000 Base-Backbone interact. energy: -0.004 local terms energy: -170.635904 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -51.126 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: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -590.919495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.919495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.068661 (E_RNA) where: Base-Base interactions energy: -439.883 where: short stacking energy: -170.868 Base-Backbone interact. energy: -0.003 local terms energy: -151.181982 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -49.780 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: 255 Temperature: 1.050000 Total energy: -592.277507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.277507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.570173 (E_RNA) where: Base-Base interactions energy: -432.985 where: short stacking energy: -164.586 Base-Backbone interact. energy: -0.003 local terms energy: -159.582131 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -589.039978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.039978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.361035 (E_RNA) where: Base-Base interactions energy: -428.403 where: short stacking energy: -167.312 Base-Backbone interact. energy: -0.002 local terms energy: -160.955626 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -569.816039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.816039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.332858 (E_RNA) where: Base-Base interactions energy: -407.614 where: short stacking energy: -159.536 Base-Backbone interact. energy: -0.002 local terms energy: -162.716543 where: bonds (distance) C4'-P energy: -32.012 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -568.702059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.702059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.896059 (E_RNA) where: Base-Base interactions energy: -413.554 where: short stacking energy: -156.060 Base-Backbone interact. energy: -0.290 local terms energy: -156.006299 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -553.550549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.550549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.035619 (E_RNA) where: Base-Base interactions energy: -404.833 where: short stacking energy: -156.657 Base-Backbone interact. energy: -0.008 local terms energy: -151.250807 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.056 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -538.263532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.263532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.576244 (E_RNA) where: Base-Base interactions energy: -408.268 where: short stacking energy: -153.768 Base-Backbone interact. energy: -0.002 local terms energy: -130.305730 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -44.668 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: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -473.343054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.343054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.522461 (E_RNA) where: Base-Base interactions energy: -335.132 where: short stacking energy: -135.179 Base-Backbone interact. energy: 3.347 local terms energy: -143.738140 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -611.441218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.441218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.653525 (E_RNA) where: Base-Base interactions energy: -438.510 where: short stacking energy: -169.404 Base-Backbone interact. energy: -0.156 local terms energy: -172.987455 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -53.064 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -588.464696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.464696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.757546 (E_RNA) where: Base-Base interactions energy: -435.693 where: short stacking energy: -169.995 Base-Backbone interact. energy: -0.013 local terms energy: -153.050872 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -48.296 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: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -589.899500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.899500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.075603 (E_RNA) where: Base-Base interactions energy: -430.461 where: short stacking energy: -162.822 Base-Backbone interact. energy: -0.122 local terms energy: -159.492201 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -50.927 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: 256 Temperature: 1.050000 Total energy: -594.688416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.688416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.979908 (E_RNA) where: Base-Base interactions energy: -425.548 where: short stacking energy: -161.972 Base-Backbone interact. energy: -0.211 local terms energy: -169.439350 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -576.284010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.284010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.525589 (E_RNA) where: Base-Base interactions energy: -419.978 where: short stacking energy: -155.062 Base-Backbone interact. energy: -0.001 local terms energy: -156.547265 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -48.432 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: 256 Temperature: 1.150000 Total energy: -574.763887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.763887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.032438 (E_RNA) where: Base-Base interactions energy: -415.743 where: short stacking energy: -157.533 Base-Backbone interact. energy: 0.196 local terms energy: -159.486162 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -50.376 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: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -564.624725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.624725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.050748 (E_RNA) where: Base-Base interactions energy: -407.109 where: short stacking energy: -150.757 Base-Backbone interact. energy: -0.000 local terms energy: -157.941563 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -554.162869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.162869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.345144 (E_RNA) where: Base-Base interactions energy: -412.474 where: short stacking energy: -157.758 Base-Backbone interact. energy: -0.043 local terms energy: -143.892911 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -489.860653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.860653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.598368 (E_RNA) where: Base-Base interactions energy: -364.763 where: short stacking energy: -135.052 Base-Backbone interact. energy: 2.249 local terms energy: -128.084540 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -34.249 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: 256 Temperature: 1.350000 Total energy: -534.039064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.039064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.685058 (E_RNA) where: Base-Base interactions energy: -395.980 where: short stacking energy: -156.517 Base-Backbone interact. energy: -0.004 local terms energy: -138.701516 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -45.220 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: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -608.632913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.632913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.791783 (E_RNA) where: Base-Base interactions energy: -444.031 where: short stacking energy: -169.117 Base-Backbone interact. energy: -0.001 local terms energy: -164.760127 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -49.399 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: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -587.269152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.269152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.474652 (E_RNA) where: Base-Base interactions energy: -425.553 where: short stacking energy: -163.834 Base-Backbone interact. energy: -0.005 local terms energy: -161.915879 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -586.159888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.159888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.511548 (E_RNA) where: Base-Base interactions energy: -425.224 where: short stacking energy: -164.658 Base-Backbone interact. energy: -0.001 local terms energy: -161.286576 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -581.771188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.771188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.007409 (E_RNA) where: Base-Base interactions energy: -430.903 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.001 local terms energy: -151.103651 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -52.420 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -577.794165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.794165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.310253 (E_RNA) where: Base-Base interactions energy: -421.389 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.001 local terms energy: -157.168725 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -567.671770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.671770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.798355 (E_RNA) where: Base-Base interactions energy: -411.725 where: short stacking energy: -156.630 Base-Backbone interact. energy: -0.001 local terms energy: -156.072273 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -568.949911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.949911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.090315 (E_RNA) where: Base-Base interactions energy: -410.114 where: short stacking energy: -155.995 Base-Backbone interact. energy: -0.159 local terms energy: -158.817059 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -49.276 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: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -568.205525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.205525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.504557 (E_RNA) where: Base-Base interactions energy: -421.089 where: short stacking energy: -156.078 Base-Backbone interact. energy: -0.001 local terms energy: -147.414737 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -49.304 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: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -496.640000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.640000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.535536 (E_RNA) where: Base-Base interactions energy: -346.369 where: short stacking energy: -123.039 Base-Backbone interact. energy: -0.561 local terms energy: -152.605268 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 2.896 (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: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -536.199268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.199268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.502566 (E_RNA) where: Base-Base interactions energy: -406.384 where: short stacking energy: -151.497 Base-Backbone interact. energy: -0.004 local terms energy: -130.115167 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -614.079320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.079320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.225468 (E_RNA) where: Base-Base interactions energy: -449.758 where: short stacking energy: -179.207 Base-Backbone interact. energy: -0.001 local terms energy: -164.466682 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -587.905953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.905953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.993883 (E_RNA) where: Base-Base interactions energy: -431.980 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.240 local terms energy: -155.774028 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -585.336640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.336640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.629688 (E_RNA) where: Base-Base interactions energy: -419.980 where: short stacking energy: -161.412 Base-Backbone interact. energy: -0.000 local terms energy: -165.649705 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -49.656 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: 258 Temperature: 1.050000 Total energy: -586.280961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.280961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.678320 (E_RNA) where: Base-Base interactions energy: -431.723 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.008 local terms energy: -154.947797 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -565.164296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.164296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.350084 (E_RNA) where: Base-Base interactions energy: -420.534 where: short stacking energy: -160.245 Base-Backbone interact. energy: -0.002 local terms energy: -145.005098 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -568.317324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.317324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.774204 (E_RNA) where: Base-Base interactions energy: -416.012 where: short stacking energy: -154.454 Base-Backbone interact. energy: -0.001 local terms energy: -152.761393 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -47.986 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: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -562.806365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.806365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.191184 (E_RNA) where: Base-Base interactions energy: -420.723 where: short stacking energy: -161.798 Base-Backbone interact. energy: -0.003 local terms energy: -142.465195 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -47.083 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: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -557.308694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.308694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.716754 (E_RNA) where: Base-Base interactions energy: -409.486 where: short stacking energy: -155.104 Base-Backbone interact. energy: -0.002 local terms energy: -148.228346 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -48.410 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: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -539.271388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.271388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.567390 (E_RNA) where: Base-Base interactions energy: -394.062 where: short stacking energy: -145.271 Base-Backbone interact. energy: -0.019 local terms energy: -145.486256 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -48.389 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: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -469.587383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.587383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.766661 (E_RNA) where: Base-Base interactions energy: -351.593 where: short stacking energy: -129.328 Base-Backbone interact. energy: 1.710 local terms energy: -120.883991 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -603.549538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.549538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.066520 (E_RNA) where: Base-Base interactions energy: -445.036 where: short stacking energy: -178.445 Base-Backbone interact. energy: -0.123 local terms energy: -158.906842 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -51.135 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: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -597.836104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.836104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.111044 (E_RNA) where: Base-Base interactions energy: -430.960 where: short stacking energy: -168.410 Base-Backbone interact. energy: -0.042 local terms energy: -167.109498 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -50.981 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: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -581.798252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.798252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.816467 (E_RNA) where: Base-Base interactions energy: -425.884 where: short stacking energy: -161.332 Base-Backbone interact. energy: -0.004 local terms energy: -155.966403 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -576.952764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.952764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.105587 (E_RNA) where: Base-Base interactions energy: -428.166 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.006 local terms energy: -148.933769 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -579.158214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.158214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.371957 (E_RNA) where: Base-Base interactions energy: -429.042 where: short stacking energy: -165.488 Base-Backbone interact. energy: -0.003 local terms energy: -150.327411 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -47.745 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: 259 Temperature: 1.150000 Total energy: -575.305817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.305817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.619352 (E_RNA) where: Base-Base interactions energy: -424.397 where: short stacking energy: -162.128 Base-Backbone interact. energy: -0.000 local terms energy: -151.221675 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -564.985962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.985962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.096221 (E_RNA) where: Base-Base interactions energy: -421.160 where: short stacking energy: -162.191 Base-Backbone interact. energy: -0.000 local terms energy: -144.148700 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -558.704740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.704740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.515684 (E_RNA) where: Base-Base interactions energy: -409.938 where: short stacking energy: -158.482 Base-Backbone interact. energy: -0.001 local terms energy: -149.577085 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -558.513278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.513278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.028169 (E_RNA) where: Base-Base interactions energy: -406.969 where: short stacking energy: -157.839 Base-Backbone interact. energy: -0.001 local terms energy: -152.058420 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -48.221 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: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -481.807697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.807697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.499269 (E_RNA) where: Base-Base interactions energy: -368.909 where: short stacking energy: -130.325 Base-Backbone interact. energy: 0.477 local terms energy: -114.067303 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -39.750 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: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -601.738606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.738606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.942613 (E_RNA) where: Base-Base interactions energy: -439.352 where: short stacking energy: -167.148 Base-Backbone interact. energy: -0.044 local terms energy: -162.546596 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -49.667 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: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -589.084540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.084540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.175184 (E_RNA) where: Base-Base interactions energy: -428.246 where: short stacking energy: -165.157 Base-Backbone interact. energy: -0.008 local terms energy: -160.921650 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -588.797242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.797242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.042434 (E_RNA) where: Base-Base interactions energy: -430.692 where: short stacking energy: -168.960 Base-Backbone interact. energy: -0.002 local terms energy: -160.756384 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.409 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -584.467732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.467732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.779118 (E_RNA) where: Base-Base interactions energy: -423.565 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.000 local terms energy: -161.213779 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -579.085649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.085649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.177806 (E_RNA) where: Base-Base interactions energy: -418.282 where: short stacking energy: -162.434 Base-Backbone interact. energy: -0.001 local terms energy: -160.895033 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -48.799 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: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -560.555978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.555978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.632681 (E_RNA) where: Base-Base interactions energy: -417.392 where: short stacking energy: -156.412 Base-Backbone interact. energy: -0.053 local terms energy: -143.188089 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -567.384355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.384355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.630589 (E_RNA) where: Base-Base interactions energy: -414.253 where: short stacking energy: -154.737 Base-Backbone interact. energy: -0.005 local terms energy: -153.372653 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -564.804730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.804730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.537722 (E_RNA) where: Base-Base interactions energy: -420.164 where: short stacking energy: -163.493 Base-Backbone interact. energy: -0.002 local terms energy: -145.371710 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -538.313725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.313725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.474697 (E_RNA) where: Base-Base interactions energy: -392.599 where: short stacking energy: -152.737 Base-Backbone interact. energy: -0.003 local terms energy: -146.872768 where: bonds (distance) C4'-P energy: -11.923 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -50.693 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: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -472.813053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.813053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.850357 (E_RNA) where: Base-Base interactions energy: -348.122 where: short stacking energy: -125.003 Base-Backbone interact. energy: 0.066 local terms energy: -127.794722 where: bonds (distance) C4'-P energy: -12.067 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 3.037 (S_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: 261 Temperature: 0.900000 Total energy: -608.224662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.224662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.353833 (E_RNA) where: Base-Base interactions energy: -442.554 where: short stacking energy: -171.072 Base-Backbone interact. energy: -0.001 local terms energy: -165.798977 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -50.213 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: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -598.154570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.154570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.938755 (E_RNA) where: Base-Base interactions energy: -433.651 where: short stacking energy: -168.865 Base-Backbone interact. energy: -0.002 local terms energy: -166.817825 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -590.386226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.386226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.763264 (E_RNA) where: Base-Base interactions energy: -427.409 where: short stacking energy: -167.019 Base-Backbone interact. energy: -0.000 local terms energy: -163.485615 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -586.346019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.346019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.721999 (E_RNA) where: Base-Base interactions energy: -431.839 where: short stacking energy: -166.530 Base-Backbone interact. energy: -0.012 local terms energy: -155.416771 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -576.922835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.922835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.368805 (E_RNA) where: Base-Base interactions energy: -426.050 where: short stacking energy: -163.728 Base-Backbone interact. energy: -0.002 local terms energy: -151.316449 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -48.737 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: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -574.976065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.976065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.105473 (E_RNA) where: Base-Base interactions energy: -427.557 where: short stacking energy: -161.429 Base-Backbone interact. energy: -0.243 local terms energy: -147.305493 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -562.853571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.853571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.095918 (E_RNA) where: Base-Base interactions energy: -420.578 where: short stacking energy: -155.621 Base-Backbone interact. energy: -0.208 local terms energy: -142.309524 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -543.253491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.253491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.417341 (E_RNA) where: Base-Base interactions energy: -409.216 where: short stacking energy: -150.705 Base-Backbone interact. energy: -0.001 local terms energy: -134.200171 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -44.028 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: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -552.969474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.969474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.206860 (E_RNA) where: Base-Base interactions energy: -406.091 where: short stacking energy: -153.524 Base-Backbone interact. energy: 0.434 local terms energy: -147.549700 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -47.629 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: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -480.482876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.482876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.095225 (E_RNA) where: Base-Base interactions energy: -355.397 where: short stacking energy: -132.014 Base-Backbone interact. energy: -0.095 local terms energy: -126.603228 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -37.595 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: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -600.236230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.236230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.473000 (E_RNA) where: Base-Base interactions energy: -434.959 where: short stacking energy: -168.026 Base-Backbone interact. energy: -0.009 local terms energy: -165.804777 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -52.855 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -599.901422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.901422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.118786 (E_RNA) where: Base-Base interactions energy: -436.541 where: short stacking energy: -165.980 Base-Backbone interact. energy: -0.000 local terms energy: -163.577462 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -50.603 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: 262 Temperature: 1.000000 Total energy: -592.472594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.472594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.648372 (E_RNA) where: Base-Base interactions energy: -430.166 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.587 local terms energy: -161.939451 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -583.694299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.694299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.016037 (E_RNA) where: Base-Base interactions energy: -422.013 where: short stacking energy: -166.670 Base-Backbone interact. energy: -0.239 local terms energy: -161.764199 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -579.241858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.241858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.627656 (E_RNA) where: Base-Base interactions energy: -427.021 where: short stacking energy: -164.467 Base-Backbone interact. energy: -0.001 local terms energy: -152.605520 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -573.961814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.961814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.151377 (E_RNA) where: Base-Base interactions energy: -429.603 where: short stacking energy: -167.767 Base-Backbone interact. energy: -0.002 local terms energy: -144.546318 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -548.817071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.817071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.024914 (E_RNA) where: Base-Base interactions energy: -407.803 where: short stacking energy: -154.153 Base-Backbone interact. energy: -0.001 local terms energy: -141.221348 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -48.716 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: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -543.036953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.036953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.803193 (E_RNA) where: Base-Base interactions energy: -408.071 where: short stacking energy: -158.854 Base-Backbone interact. energy: -0.001 local terms energy: -135.731393 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -483.251494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.251494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.435343 (E_RNA) where: Base-Base interactions energy: -367.733 where: short stacking energy: -133.955 Base-Backbone interact. energy: 1.658 local terms energy: -123.360514 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -33.792 Dist. restrs. and SS energy: 6.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -547.963699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.963699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.540463 (E_RNA) where: Base-Base interactions energy: -401.473 where: short stacking energy: -147.071 Base-Backbone interact. energy: -0.005 local terms energy: -147.062518 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -47.860 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: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -606.091212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.091212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.195583 (E_RNA) where: Base-Base interactions energy: -446.346 where: short stacking energy: -169.134 Base-Backbone interact. energy: -0.001 local terms energy: -159.893510 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -591.343032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.343032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.415918 (E_RNA) where: Base-Base interactions energy: -426.723 where: short stacking energy: -161.673 Base-Backbone interact. energy: -0.002 local terms energy: -164.690946 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -590.830153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.830153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.989005 (E_RNA) where: Base-Base interactions energy: -430.328 where: short stacking energy: -166.804 Base-Backbone interact. energy: -0.001 local terms energy: -160.659997 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -585.185346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.185346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.261838 (E_RNA) where: Base-Base interactions energy: -425.803 where: short stacking energy: -166.279 Base-Backbone interact. energy: -0.001 local terms energy: -159.458646 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -571.375760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.375760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.475777 (E_RNA) where: Base-Base interactions energy: -415.208 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.001 local terms energy: -156.266500 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -49.284 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: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -563.912361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.912361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.513363 (E_RNA) where: Base-Base interactions energy: -410.163 where: short stacking energy: -154.123 Base-Backbone interact. energy: -0.005 local terms energy: -154.344952 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -560.797083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.797083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.186064 (E_RNA) where: Base-Base interactions energy: -415.375 where: short stacking energy: -158.867 Base-Backbone interact. energy: -0.003 local terms energy: -146.748266 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -535.756363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.756363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.888085 (E_RNA) where: Base-Base interactions energy: -405.995 where: short stacking energy: -147.500 Base-Backbone interact. energy: -0.021 local terms energy: -129.872614 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -488.971711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.971711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.775638 (E_RNA) where: Base-Base interactions energy: -374.513 where: short stacking energy: -139.050 Base-Backbone interact. energy: -0.138 local terms energy: -115.124290 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -529.645281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.645281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.364324 (E_RNA) where: Base-Base interactions energy: -392.960 where: short stacking energy: -148.080 Base-Backbone interact. energy: -0.001 local terms energy: -137.402528 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -597.000580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.000580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.481842 (E_RNA) where: Base-Base interactions energy: -436.215 where: short stacking energy: -167.739 Base-Backbone interact. energy: -0.000 local terms energy: -161.266613 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -595.278575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.278575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.637112 (E_RNA) where: Base-Base interactions energy: -433.751 where: short stacking energy: -169.730 Base-Backbone interact. energy: -0.017 local terms energy: -161.868855 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -47.427 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: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -589.210810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.210810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.458888 (E_RNA) where: Base-Base interactions energy: -425.648 where: short stacking energy: -164.843 Base-Backbone interact. energy: -0.001 local terms energy: -163.810023 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -50.030 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: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -589.371120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.371120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.649738 (E_RNA) where: Base-Base interactions energy: -430.125 where: short stacking energy: -166.611 Base-Backbone interact. energy: -0.004 local terms energy: -159.520137 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -51.545 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: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -578.806320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.806320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.053807 (E_RNA) where: Base-Base interactions energy: -426.301 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.609 local terms energy: -152.144166 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -51.072 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: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -553.608143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.608143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.880522 (E_RNA) where: Base-Base interactions energy: -412.635 where: short stacking energy: -151.074 Base-Backbone interact. energy: -0.012 local terms energy: -141.233052 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -48.867 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: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -553.493776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.493776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.648169 (E_RNA) where: Base-Base interactions energy: -414.863 where: short stacking energy: -160.119 Base-Backbone interact. energy: -0.156 local terms energy: -138.629444 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -46.798 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: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -549.624817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.624817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.137456 (E_RNA) where: Base-Base interactions energy: -410.818 where: short stacking energy: -157.974 Base-Backbone interact. energy: 0.212 local terms energy: -139.531522 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -548.498176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.498176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.689446 (E_RNA) where: Base-Base interactions energy: -408.479 where: short stacking energy: -150.874 Base-Backbone interact. energy: -0.050 local terms energy: -140.373415 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -493.024838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.024838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.768095 (E_RNA) where: Base-Base interactions energy: -372.165 where: short stacking energy: -139.964 Base-Backbone interact. energy: 2.632 local terms energy: -128.234860 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -33.908 Dist. restrs. and SS energy: 4.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -606.306897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.306897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.476907 (E_RNA) where: Base-Base interactions energy: -440.349 where: short stacking energy: -173.208 Base-Backbone interact. energy: -0.001 local terms energy: -166.126592 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -47.519 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: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -599.168960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.168960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.361231 (E_RNA) where: Base-Base interactions energy: -442.697 where: short stacking energy: -172.787 Base-Backbone interact. energy: -0.042 local terms energy: -156.622816 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -50.179 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: 265 Temperature: 1.000000 Total energy: -595.482141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.482141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.553844 (E_RNA) where: Base-Base interactions energy: -438.113 where: short stacking energy: -170.070 Base-Backbone interact. energy: -0.001 local terms energy: -157.440284 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -584.815478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.815478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.016324 (E_RNA) where: Base-Base interactions energy: -416.152 where: short stacking energy: -163.306 Base-Backbone interact. energy: 0.529 local terms energy: -169.393506 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -52.695 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: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -572.052171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.052171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.382426 (E_RNA) where: Base-Base interactions energy: -420.590 where: short stacking energy: -165.290 Base-Backbone interact. energy: -0.006 local terms energy: -151.785822 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -49.129 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: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -562.858651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.858651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.497514 (E_RNA) where: Base-Base interactions energy: -405.901 where: short stacking energy: -154.584 Base-Backbone interact. energy: -0.000 local terms energy: -157.595994 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -48.854 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: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -558.554720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.554720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.015181 (E_RNA) where: Base-Base interactions energy: -406.228 where: short stacking energy: -153.289 Base-Backbone interact. energy: -0.001 local terms energy: -152.786400 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -554.644332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.644332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.280030 (E_RNA) where: Base-Base interactions energy: -415.372 where: short stacking energy: -159.541 Base-Backbone interact. energy: -0.002 local terms energy: -141.358046 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -549.138960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.138960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.607599 (E_RNA) where: Base-Base interactions energy: -408.872 where: short stacking energy: -156.376 Base-Backbone interact. energy: -0.083 local terms energy: -140.652605 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -480.112522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.112522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.999793 (E_RNA) where: Base-Base interactions energy: -363.312 where: short stacking energy: -126.636 Base-Backbone interact. energy: 0.350 local terms energy: -120.037945 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -33.255 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -605.816126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.816126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.940010 (E_RNA) where: Base-Base interactions energy: -442.148 where: short stacking energy: -170.621 Base-Backbone interact. energy: -0.290 local terms energy: -163.501962 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -49.778 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: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -603.271790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.271790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.622741 (E_RNA) where: Base-Base interactions energy: -433.656 where: short stacking energy: -170.057 Base-Backbone interact. energy: -0.005 local terms energy: -169.961800 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -588.825807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.825807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.910488 (E_RNA) where: Base-Base interactions energy: -432.176 where: short stacking energy: -167.515 Base-Backbone interact. energy: -0.003 local terms energy: -156.730687 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -589.641993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.641993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.864210 (E_RNA) where: Base-Base interactions energy: -426.812 where: short stacking energy: -164.498 Base-Backbone interact. energy: -0.003 local terms energy: -163.049160 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -577.337397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.337397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.551089 (E_RNA) where: Base-Base interactions energy: -422.788 where: short stacking energy: -157.626 Base-Backbone interact. energy: -0.003 local terms energy: -154.759395 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -50.460 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: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -569.780031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.780031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.992076 (E_RNA) where: Base-Base interactions energy: -418.133 where: short stacking energy: -160.813 Base-Backbone interact. energy: -0.001 local terms energy: -151.858555 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -49.133 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: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -569.894595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.894595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.029938 (E_RNA) where: Base-Base interactions energy: -421.700 where: short stacking energy: -162.504 Base-Backbone interact. energy: -0.001 local terms energy: -149.328610 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -560.958638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.958638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.631407 (E_RNA) where: Base-Base interactions energy: -416.818 where: short stacking energy: -161.897 Base-Backbone interact. energy: -0.025 local terms energy: -145.567377 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -550.548900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.548900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.728164 (E_RNA) where: Base-Base interactions energy: -416.098 where: short stacking energy: -160.391 Base-Backbone interact. energy: -0.018 local terms energy: -134.611420 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -46.773 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: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -482.144661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.144661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.943601 (E_RNA) where: Base-Base interactions energy: -357.076 where: short stacking energy: -128.877 Base-Backbone interact. energy: -0.316 local terms energy: -126.551279 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -600.409754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.409754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.725056 (E_RNA) where: Base-Base interactions energy: -435.120 where: short stacking energy: -167.610 Base-Backbone interact. energy: 0.117 local terms energy: -165.722306 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -50.992 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: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -599.698635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.698635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.108311 (E_RNA) where: Base-Base interactions energy: -439.807 where: short stacking energy: -173.431 Base-Backbone interact. energy: -0.002 local terms energy: -160.299878 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -51.285 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: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -597.470827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.470827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.606307 (E_RNA) where: Base-Base interactions energy: -438.575 where: short stacking energy: -167.890 Base-Backbone interact. energy: -0.001 local terms energy: -159.030966 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -581.344194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.344194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.671523 (E_RNA) where: Base-Base interactions energy: -428.016 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.281 local terms energy: -153.442274 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -575.935111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.935111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.504050 (E_RNA) where: Base-Base interactions energy: -427.414 where: short stacking energy: -163.092 Base-Backbone interact. energy: -0.003 local terms energy: -149.087558 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -576.018138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.018138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.900190 (E_RNA) where: Base-Base interactions energy: -421.889 where: short stacking energy: -165.815 Base-Backbone interact. energy: -0.000 local terms energy: -155.010591 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -556.523722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.523722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.736591 (E_RNA) where: Base-Base interactions energy: -411.670 where: short stacking energy: -157.027 Base-Backbone interact. energy: -0.289 local terms energy: -144.777423 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -48.509 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: 267 Temperature: 1.250000 Total energy: -543.694219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.694219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.354930 (E_RNA) where: Base-Base interactions energy: -411.623 where: short stacking energy: -161.124 Base-Backbone interact. energy: -0.003 local terms energy: -132.728239 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -538.077337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.077337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.530961 (E_RNA) where: Base-Base interactions energy: -404.815 where: short stacking energy: -151.192 Base-Backbone interact. energy: 1.537 local terms energy: -138.142646 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.889 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -465.552586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.552586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.268032 (E_RNA) where: Base-Base interactions energy: -346.197 where: short stacking energy: -128.461 Base-Backbone interact. energy: 1.828 local terms energy: -122.898670 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -34.122 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: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -604.902738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.902738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.164227 (E_RNA) where: Base-Base interactions energy: -441.333 where: short stacking energy: -171.727 Base-Backbone interact. energy: -0.042 local terms energy: -163.789591 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -595.681845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.681845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.801267 (E_RNA) where: Base-Base interactions energy: -428.553 where: short stacking energy: -164.802 Base-Backbone interact. energy: 0.514 local terms energy: -168.270568 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -52.473 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -585.512791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.512791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.787415 (E_RNA) where: Base-Base interactions energy: -426.716 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.008 local terms energy: -159.199805 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.275 (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: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -584.657196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.657196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.864321 (E_RNA) where: Base-Base interactions energy: -435.602 where: short stacking energy: -171.448 Base-Backbone interact. energy: -0.001 local terms energy: -149.261229 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -50.815 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: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -578.172226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.172226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.526809 (E_RNA) where: Base-Base interactions energy: -426.320 where: short stacking energy: -168.395 Base-Backbone interact. energy: -0.009 local terms energy: -152.197803 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -49.324 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: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -573.354670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.354670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.968366 (E_RNA) where: Base-Base interactions energy: -416.604 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.104 local terms energy: -157.260746 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -49.544 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: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -558.424779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.424779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.527832 (E_RNA) where: Base-Base interactions energy: -408.276 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.010 local terms energy: -151.242250 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -48.173 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: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -560.004449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.004449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.243268 (E_RNA) where: Base-Base interactions energy: -418.463 where: short stacking energy: -156.166 Base-Backbone interact. energy: -0.005 local terms energy: -141.775045 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -50.734 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: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -540.241422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.241422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.373229 (E_RNA) where: Base-Base interactions energy: -398.334 where: short stacking energy: -148.478 Base-Backbone interact. energy: -0.050 local terms energy: -144.473239 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.485 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -481.278443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.278443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.583675 (E_RNA) where: Base-Base interactions energy: -358.339 where: short stacking energy: -122.272 Base-Backbone interact. energy: -0.761 local terms energy: -124.483995 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -37.390 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: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -611.154286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.154286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.256057 (E_RNA) where: Base-Base interactions energy: -445.530 where: short stacking energy: -170.327 Base-Backbone interact. energy: -0.000 local terms energy: -165.726206 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -597.051629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.051629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.160480 (E_RNA) where: Base-Base interactions energy: -436.088 where: short stacking energy: -168.583 Base-Backbone interact. energy: -0.018 local terms energy: -161.054297 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -52.499 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: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -589.192298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.192298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.475528 (E_RNA) where: Base-Base interactions energy: -426.755 where: short stacking energy: -167.789 Base-Backbone interact. energy: -0.005 local terms energy: -162.903989 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -590.494391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.494391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.634654 (E_RNA) where: Base-Base interactions energy: -432.776 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.001 local terms energy: -157.857368 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -568.212576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.212576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.696694 (E_RNA) where: Base-Base interactions energy: -421.836 where: short stacking energy: -164.533 Base-Backbone interact. energy: -0.001 local terms energy: -146.859952 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -48.808 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: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -569.549367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.549367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.770713 (E_RNA) where: Base-Base interactions energy: -425.326 where: short stacking energy: -167.427 Base-Backbone interact. energy: -0.012 local terms energy: -144.432135 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -49.271 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: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -557.639772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.639772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.978858 (E_RNA) where: Base-Base interactions energy: -412.272 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.123 local terms energy: -145.583158 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -47.389 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: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -540.900829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.900829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.570265 (E_RNA) where: Base-Base interactions energy: -402.017 where: short stacking energy: -153.824 Base-Backbone interact. energy: -0.033 local terms energy: -139.842323 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -544.230992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.230992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.554623 (E_RNA) where: Base-Base interactions energy: -400.758 where: short stacking energy: -147.062 Base-Backbone interact. energy: 0.748 local terms energy: -144.543936 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -49.434 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: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -491.380376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.380376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.671768 (E_RNA) where: Base-Base interactions energy: -369.993 where: short stacking energy: -133.554 Base-Backbone interact. energy: 2.215 local terms energy: -127.893099 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -610.145591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.145591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.268002 (E_RNA) where: Base-Base interactions energy: -442.558 where: short stacking energy: -167.060 Base-Backbone interact. energy: -0.001 local terms energy: -167.708685 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -594.534685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.534685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.683277 (E_RNA) where: Base-Base interactions energy: -427.854 where: short stacking energy: -166.173 Base-Backbone interact. energy: -0.003 local terms energy: -166.826794 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -587.465970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.465970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.609342 (E_RNA) where: Base-Base interactions energy: -434.145 where: short stacking energy: -169.447 Base-Backbone interact. energy: -0.001 local terms energy: -153.463376 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -586.214234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.214234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.342314 (E_RNA) where: Base-Base interactions energy: -419.250 where: short stacking energy: -165.702 Base-Backbone interact. energy: -0.003 local terms energy: -168.125786 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -583.600812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.600812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.030742 (E_RNA) where: Base-Base interactions energy: -435.392 where: short stacking energy: -165.938 Base-Backbone interact. energy: -0.412 local terms energy: -148.226527 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -49.282 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: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -570.848606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.848606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.355854 (E_RNA) where: Base-Base interactions energy: -420.279 where: short stacking energy: -165.388 Base-Backbone interact. energy: -0.129 local terms energy: -150.948142 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -537.156450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.156450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.470388 (E_RNA) where: Base-Base interactions energy: -394.315 where: short stacking energy: -154.005 Base-Backbone interact. energy: 0.637 local terms energy: -144.341166 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -558.059017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.059017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.561656 (E_RNA) where: Base-Base interactions energy: -410.259 where: short stacking energy: -152.376 Base-Backbone interact. energy: -0.191 local terms energy: -148.111711 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -564.539978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.539978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.180512 (E_RNA) where: Base-Base interactions energy: -418.543 where: short stacking energy: -162.404 Base-Backbone interact. energy: -0.000 local terms energy: -146.637366 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -503.827077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.827077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.373947 (E_RNA) where: Base-Base interactions energy: -380.211 where: short stacking energy: -135.078 Base-Backbone interact. energy: 3.053 local terms energy: -127.215435 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -598.771964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.771964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.893215 (E_RNA) where: Base-Base interactions energy: -434.931 where: short stacking energy: -165.788 Base-Backbone interact. energy: -0.001 local terms energy: -163.961259 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -47.904 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: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -599.534794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.534794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.674153 (E_RNA) where: Base-Base interactions energy: -438.395 where: short stacking energy: -170.095 Base-Backbone interact. energy: -0.000 local terms energy: -161.278560 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -48.710 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: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -593.203456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.203456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.581501 (E_RNA) where: Base-Base interactions energy: -433.253 where: short stacking energy: -164.472 Base-Backbone interact. energy: -0.043 local terms energy: -160.285993 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -586.165237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.165237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.763381 (E_RNA) where: Base-Base interactions energy: -417.034 where: short stacking energy: -157.663 Base-Backbone interact. energy: -0.000 local terms energy: -169.773492 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -571.886426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.886426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.067742 (E_RNA) where: Base-Base interactions energy: -425.675 where: short stacking energy: -169.539 Base-Backbone interact. energy: -0.006 local terms energy: -146.387182 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -559.312058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.312058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.497083 (E_RNA) where: Base-Base interactions energy: -416.293 where: short stacking energy: -158.800 Base-Backbone interact. energy: -0.002 local terms energy: -143.202463 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -541.589420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.589420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.988324 (E_RNA) where: Base-Base interactions energy: -393.138 where: short stacking energy: -146.422 Base-Backbone interact. energy: -0.290 local terms energy: -148.560352 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -45.967 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: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -562.538510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.538510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.912305 (E_RNA) where: Base-Base interactions energy: -417.207 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.001 local terms energy: -145.703781 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -541.521857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.521857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.903852 (E_RNA) where: Base-Base interactions energy: -393.900 where: short stacking energy: -157.424 Base-Backbone interact. energy: -0.012 local terms energy: -147.992007 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -50.622 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: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -498.632157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.632157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.899897 (E_RNA) where: Base-Base interactions energy: -368.044 where: short stacking energy: -134.393 Base-Backbone interact. energy: 2.414 local terms energy: -135.270709 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -41.568 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -602.065100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.065100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.231551 (E_RNA) where: Base-Base interactions energy: -439.063 where: short stacking energy: -171.794 Base-Backbone interact. energy: -0.005 local terms energy: -163.163213 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -604.560340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.560340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.639249 (E_RNA) where: Base-Base interactions energy: -447.854 where: short stacking energy: -171.586 Base-Backbone interact. energy: -0.000 local terms energy: -156.784381 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -593.989706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.989706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.006133 (E_RNA) where: Base-Base interactions energy: -439.502 where: short stacking energy: -171.766 Base-Backbone interact. energy: -0.001 local terms energy: -154.503729 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -590.800091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.800091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.068972 (E_RNA) where: Base-Base interactions energy: -422.791 where: short stacking energy: -158.556 Base-Backbone interact. energy: -0.001 local terms energy: -168.581910 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -34.583 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -567.767133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.767133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.351507 (E_RNA) where: Base-Base interactions energy: -416.812 where: short stacking energy: -164.647 Base-Backbone interact. energy: -0.005 local terms energy: -151.534393 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -45.759 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: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -570.496766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.496766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.793652 (E_RNA) where: Base-Base interactions energy: -425.717 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.041 local terms energy: -145.382858 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -560.291096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.291096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.957894 (E_RNA) where: Base-Base interactions energy: -405.047 where: short stacking energy: -155.042 Base-Backbone interact. energy: -0.014 local terms energy: -155.897055 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -51.202 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: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -546.521669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.521669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.775295 (E_RNA) where: Base-Base interactions energy: -402.988 where: short stacking energy: -153.934 Base-Backbone interact. energy: -0.508 local terms energy: -143.324989 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.254 (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: 272 Temperature: 1.300000 Total energy: -542.839476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.839476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.200996 (E_RNA) where: Base-Base interactions energy: -398.691 where: short stacking energy: -152.418 Base-Backbone interact. energy: -0.006 local terms energy: -144.503579 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -47.464 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: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -489.104700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.104700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.537566 (E_RNA) where: Base-Base interactions energy: -366.023 where: short stacking energy: -137.144 Base-Backbone interact. energy: 0.806 local terms energy: -127.320054 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 3.433 (S_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: 273 Temperature: 0.900000 Total energy: -604.874792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.874792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.054314 (E_RNA) where: Base-Base interactions energy: -436.780 where: short stacking energy: -167.387 Base-Backbone interact. energy: -0.002 local terms energy: -168.272610 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -600.939765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.939765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.588771 (E_RNA) where: Base-Base interactions energy: -438.086 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.002 local terms energy: -163.501104 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -592.168946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.168946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.465117 (E_RNA) where: Base-Base interactions energy: -425.482 where: short stacking energy: -160.471 Base-Backbone interact. energy: -0.002 local terms energy: -166.980840 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -577.942749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.942749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.233680 (E_RNA) where: Base-Base interactions energy: -424.629 where: short stacking energy: -159.948 Base-Backbone interact. energy: -0.001 local terms energy: -153.603080 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -50.162 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: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -580.249496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.249496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.480148 (E_RNA) where: Base-Base interactions energy: -424.853 where: short stacking energy: -167.398 Base-Backbone interact. energy: -0.000 local terms energy: -157.609207 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.983 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -580.288160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.288160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.562595 (E_RNA) where: Base-Base interactions energy: -421.074 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.000 local terms energy: -161.660898 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.173 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -562.021152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.021152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.359809 (E_RNA) where: Base-Base interactions energy: -416.112 where: short stacking energy: -164.103 Base-Backbone interact. energy: -0.001 local terms energy: -148.428498 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -553.822425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.822425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.918812 (E_RNA) where: Base-Base interactions energy: -417.992 where: short stacking energy: -156.140 Base-Backbone interact. energy: -0.002 local terms energy: -135.925119 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -47.169 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: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -533.473893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.473893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.037363 (E_RNA) where: Base-Base interactions energy: -393.930 where: short stacking energy: -146.078 Base-Backbone interact. energy: 2.127 local terms energy: -142.947478 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -468.768600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.768600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.584549 (E_RNA) where: Base-Base interactions energy: -341.457 where: short stacking energy: -124.983 Base-Backbone interact. energy: -0.156 local terms energy: -130.280588 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -608.224768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.224768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.446771 (E_RNA) where: Base-Base interactions energy: -444.575 where: short stacking energy: -174.372 Base-Backbone interact. energy: -0.042 local terms energy: -163.830504 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -52.693 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: 274 Temperature: 0.950000 Total energy: -597.851477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.851477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.121996 (E_RNA) where: Base-Base interactions energy: -437.306 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.001 local terms energy: -160.814482 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -590.183998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.183998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.349726 (E_RNA) where: Base-Base interactions energy: -433.303 where: short stacking energy: -166.461 Base-Backbone interact. energy: -0.122 local terms energy: -156.924251 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -590.162006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.162006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.589002 (E_RNA) where: Base-Base interactions energy: -428.258 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.001 local terms energy: -162.329700 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -49.086 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: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -582.287198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.287198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.407855 (E_RNA) where: Base-Base interactions energy: -423.670 where: short stacking energy: -161.508 Base-Backbone interact. energy: -0.001 local terms energy: -158.737427 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -576.534150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.534150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.755026 (E_RNA) where: Base-Base interactions energy: -420.472 where: short stacking energy: -162.769 Base-Backbone interact. energy: 0.249 local terms energy: -156.777672 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -562.975734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.975734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.742926 (E_RNA) where: Base-Base interactions energy: -412.468 where: short stacking energy: -161.798 Base-Backbone interact. energy: -0.004 local terms energy: -151.270543 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -554.399031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.399031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.933506 (E_RNA) where: Base-Base interactions energy: -415.017 where: short stacking energy: -161.601 Base-Backbone interact. energy: -0.001 local terms energy: -141.077715 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -556.626422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.626422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.868257 (E_RNA) where: Base-Base interactions energy: -414.366 where: short stacking energy: -156.816 Base-Backbone interact. energy: -0.007 local terms energy: -142.798803 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -462.539988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.539988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.879473 (E_RNA) where: Base-Base interactions energy: -352.707 where: short stacking energy: -126.809 Base-Backbone interact. energy: -0.036 local terms energy: -112.136040 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -611.785523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.785523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.892412 (E_RNA) where: Base-Base interactions energy: -438.259 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.002 local terms energy: -173.630873 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -50.984 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: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -595.092095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.092095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.272333 (E_RNA) where: Base-Base interactions energy: -430.917 where: short stacking energy: -166.033 Base-Backbone interact. energy: -0.001 local terms energy: -164.354365 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -597.023571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.023571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.227890 (E_RNA) where: Base-Base interactions energy: -438.712 where: short stacking energy: -171.341 Base-Backbone interact. energy: -0.001 local terms energy: -158.514822 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -50.777 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: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -585.925653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.925653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.960954 (E_RNA) where: Base-Base interactions energy: -439.567 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.001 local terms energy: -146.551775 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -577.839453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.839453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.123741 (E_RNA) where: Base-Base interactions energy: -423.281 where: short stacking energy: -161.552 Base-Backbone interact. energy: -0.001 local terms energy: -154.840916 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -574.503785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.503785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.814244 (E_RNA) where: Base-Base interactions energy: -422.038 where: short stacking energy: -159.809 Base-Backbone interact. energy: -0.012 local terms energy: -152.951998 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -564.606059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.606059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.352371 (E_RNA) where: Base-Base interactions energy: -409.409 where: short stacking energy: -155.724 Base-Backbone interact. energy: -0.003 local terms energy: -155.940196 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -557.245149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.245149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.562522 (E_RNA) where: Base-Base interactions energy: -413.077 where: short stacking energy: -161.543 Base-Backbone interact. energy: 0.004 local terms energy: -144.815253 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -542.088818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.088818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.433440 (E_RNA) where: Base-Base interactions energy: -409.548 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.003 local terms energy: -132.882834 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -10.063 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -46.399 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: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -469.765501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.765501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.506005 (E_RNA) where: Base-Base interactions energy: -351.154 where: short stacking energy: -135.668 Base-Backbone interact. energy: -0.382 local terms energy: -123.969489 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -610.367612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.367612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.675750 (E_RNA) where: Base-Base interactions energy: -439.881 where: short stacking energy: -171.451 Base-Backbone interact. energy: -0.044 local terms energy: -170.751476 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -591.335267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.335267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.607260 (E_RNA) where: Base-Base interactions energy: -431.173 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.290 local terms energy: -160.143713 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -599.328016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.328016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.563403 (E_RNA) where: Base-Base interactions energy: -433.382 where: short stacking energy: -170.133 Base-Backbone interact. energy: -0.239 local terms energy: -165.942393 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -51.743 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: 276 Temperature: 1.050000 Total energy: -586.000053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.000053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.028128 (E_RNA) where: Base-Base interactions energy: -437.274 where: short stacking energy: -169.251 Base-Backbone interact. energy: -0.023 local terms energy: -148.730619 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -48.965 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: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -582.554473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.554473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.554473 (E_RNA) where: Base-Base interactions energy: -434.908 where: short stacking energy: -166.444 Base-Backbone interact. energy: -0.002 local terms energy: -147.644738 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -579.818212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.818212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.994771 (E_RNA) where: Base-Base interactions energy: -420.913 where: short stacking energy: -162.516 Base-Backbone interact. energy: -0.001 local terms energy: -159.079895 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -560.587648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.587648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.228384 (E_RNA) where: Base-Base interactions energy: -411.685 where: short stacking energy: -159.285 Base-Backbone interact. energy: -0.150 local terms energy: -150.763047 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -560.242843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.242843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.966048 (E_RNA) where: Base-Base interactions energy: -419.232 where: short stacking energy: -164.454 Base-Backbone interact. energy: -0.002 local terms energy: -141.732598 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -48.079 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: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -537.879659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.879659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.603436 (E_RNA) where: Base-Base interactions energy: -386.343 where: short stacking energy: -152.322 Base-Backbone interact. energy: -0.223 local terms energy: -152.037261 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -46.262 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: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -440.534258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.534258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.037858 (E_RNA) where: Base-Base interactions energy: -322.528 where: short stacking energy: -121.762 Base-Backbone interact. energy: -0.363 local terms energy: -122.807647 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.661 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -603.474348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.474348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.756009 (E_RNA) where: Base-Base interactions energy: -439.849 where: short stacking energy: -171.156 Base-Backbone interact. energy: -0.001 local terms energy: -163.906456 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -595.757650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.757650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.896579 (E_RNA) where: Base-Base interactions energy: -437.092 where: short stacking energy: -168.553 Base-Backbone interact. energy: -0.000 local terms energy: -158.804385 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -50.743 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: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -594.707662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.707662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.966256 (E_RNA) where: Base-Base interactions energy: -435.933 where: short stacking energy: -167.657 Base-Backbone interact. energy: -0.045 local terms energy: -158.988382 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -586.160972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.160972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.714299 (E_RNA) where: Base-Base interactions energy: -429.673 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.004 local terms energy: -157.036833 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -580.190941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.190941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.454132 (E_RNA) where: Base-Base interactions energy: -430.270 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.241 local terms energy: -149.943550 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -48.539 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: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -580.435166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.435166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.820615 (E_RNA) where: Base-Base interactions energy: -420.002 where: short stacking energy: -159.313 Base-Backbone interact. energy: -0.005 local terms energy: -160.813439 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -52.523 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: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -558.912708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.912708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.275313 (E_RNA) where: Base-Base interactions energy: -401.341 where: short stacking energy: -153.191 Base-Backbone interact. energy: 0.855 local terms energy: -159.242084 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -551.486498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.486498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.774933 (E_RNA) where: Base-Base interactions energy: -408.348 where: short stacking energy: -156.892 Base-Backbone interact. energy: -0.014 local terms energy: -143.413234 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -46.322 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: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -538.521742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.521742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.877194 (E_RNA) where: Base-Base interactions energy: -409.179 where: short stacking energy: -153.349 Base-Backbone interact. energy: 3.417 local terms energy: -133.115254 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -458.939098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.939098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.785009 (E_RNA) where: Base-Base interactions energy: -339.126 where: short stacking energy: -129.347 Base-Backbone interact. energy: -0.761 local terms energy: -121.862855 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -602.293465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.293465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.701818 (E_RNA) where: Base-Base interactions energy: -439.982 where: short stacking energy: -176.463 Base-Backbone interact. energy: -0.002 local terms energy: -163.150510 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -52.187 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -606.213469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.213469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.313408 (E_RNA) where: Base-Base interactions energy: -443.747 where: short stacking energy: -169.185 Base-Backbone interact. energy: -0.001 local terms energy: -162.565287 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -52.844 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: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -592.641916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.641916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.771173 (E_RNA) where: Base-Base interactions energy: -430.046 where: short stacking energy: -166.239 Base-Backbone interact. energy: -0.212 local terms energy: -162.513279 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -586.382171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.382171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.541913 (E_RNA) where: Base-Base interactions energy: -429.928 where: short stacking energy: -166.463 Base-Backbone interact. energy: -0.293 local terms energy: -156.321690 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -574.279860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.279860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.545010 (E_RNA) where: Base-Base interactions energy: -420.600 where: short stacking energy: -160.313 Base-Backbone interact. energy: -0.015 local terms energy: -153.929328 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -575.096311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.096311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.391262 (E_RNA) where: Base-Base interactions energy: -426.811 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.001 local terms energy: -148.579223 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -561.091641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.091641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.303886 (E_RNA) where: Base-Base interactions energy: -409.200 where: short stacking energy: -155.187 Base-Backbone interact. energy: -0.001 local terms energy: -152.102789 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -48.112 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: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -564.606021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.606021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.111285 (E_RNA) where: Base-Base interactions energy: -413.609 where: short stacking energy: -159.069 Base-Backbone interact. energy: -0.010 local terms energy: -151.491816 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -541.470764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.470764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.057107 (E_RNA) where: Base-Base interactions energy: -410.473 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.131 local terms energy: -132.981698 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -478.119996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.119996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.077866 (E_RNA) where: Base-Base interactions energy: -351.935 where: short stacking energy: -136.602 Base-Backbone interact. energy: -1.355 local terms energy: -132.772285 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: 6.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -599.737651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.737651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.821818 (E_RNA) where: Base-Base interactions energy: -436.007 where: short stacking energy: -168.123 Base-Backbone interact. energy: -0.002 local terms energy: -163.812840 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -607.665566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.665566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.868829 (E_RNA) where: Base-Base interactions energy: -439.047 where: short stacking energy: -174.657 Base-Backbone interact. energy: -0.165 local terms energy: -168.657257 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -585.599715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.599715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.881876 (E_RNA) where: Base-Base interactions energy: -425.062 where: short stacking energy: -158.843 Base-Backbone interact. energy: -0.001 local terms energy: -160.819177 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -587.819026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.819026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.910769 (E_RNA) where: Base-Base interactions energy: -430.229 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.002 local terms energy: -157.679826 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -576.894656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.894656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.171227 (E_RNA) where: Base-Base interactions energy: -415.870 where: short stacking energy: -161.091 Base-Backbone interact. energy: -0.001 local terms energy: -161.300355 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -575.740562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.740562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.058346 (E_RNA) where: Base-Base interactions energy: -417.860 where: short stacking energy: -161.144 Base-Backbone interact. energy: 1.129 local terms energy: -160.384214 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -566.291852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.291852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.769787 (E_RNA) where: Base-Base interactions energy: -417.881 where: short stacking energy: -164.874 Base-Backbone interact. energy: -0.005 local terms energy: -148.884548 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -542.358348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.358348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.765336 (E_RNA) where: Base-Base interactions energy: -406.045 where: short stacking energy: -154.053 Base-Backbone interact. energy: -0.012 local terms energy: -138.764047 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.056 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -553.467314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.467314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.799384 (E_RNA) where: Base-Base interactions energy: -411.751 where: short stacking energy: -156.081 Base-Backbone interact. energy: 1.591 local terms energy: -143.638492 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -50.278 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: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -472.482610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.482610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.741940 (E_RNA) where: Base-Base interactions energy: -348.017 where: short stacking energy: -132.722 Base-Backbone interact. energy: 0.840 local terms energy: -127.565428 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -607.162516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.162516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.216418 (E_RNA) where: Base-Base interactions energy: -439.319 where: short stacking energy: -170.581 Base-Backbone interact. energy: -0.002 local terms energy: -168.641886 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -601.481640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.481640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.678115 (E_RNA) where: Base-Base interactions energy: -440.111 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.216 local terms energy: -161.351036 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -49.601 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: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -584.995945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.995945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.134763 (E_RNA) where: Base-Base interactions energy: -421.916 where: short stacking energy: -163.182 Base-Backbone interact. energy: -0.042 local terms energy: -163.175969 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -50.387 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: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -592.024661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.024661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.252433 (E_RNA) where: Base-Base interactions energy: -436.096 where: short stacking energy: -171.772 Base-Backbone interact. energy: -0.001 local terms energy: -156.155894 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -50.742 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: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -582.315769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.315769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.408489 (E_RNA) where: Base-Base interactions energy: -438.090 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.001 local terms energy: -144.317619 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -46.728 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: 280 Temperature: 1.150000 Total energy: -573.200762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.200762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.627385 (E_RNA) where: Base-Base interactions energy: -409.705 where: short stacking energy: -154.737 Base-Backbone interact. energy: -0.035 local terms energy: -163.886778 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -567.086089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.086089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.334769 (E_RNA) where: Base-Base interactions energy: -420.320 where: short stacking energy: -158.690 Base-Backbone interact. energy: -0.001 local terms energy: -147.014139 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -545.047107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.047107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.329986 (E_RNA) where: Base-Base interactions energy: -421.161 where: short stacking energy: -159.003 Base-Backbone interact. energy: -0.004 local terms energy: -124.453500 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -549.293143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.293143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.761875 (E_RNA) where: Base-Base interactions energy: -400.056 where: short stacking energy: -152.411 Base-Backbone interact. energy: 1.935 local terms energy: -151.640767 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -473.317812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.317812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.793084 (E_RNA) where: Base-Base interactions energy: -345.928 where: short stacking energy: -127.611 Base-Backbone interact. energy: 0.303 local terms energy: -130.168613 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -604.008890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.008890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.342845 (E_RNA) where: Base-Base interactions energy: -444.768 where: short stacking energy: -169.606 Base-Backbone interact. energy: -0.003 local terms energy: -159.572400 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -595.872420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.872420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.903775 (E_RNA) where: Base-Base interactions energy: -434.909 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.001 local terms energy: -160.994038 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -589.015842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.015842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.292268 (E_RNA) where: Base-Base interactions energy: -423.959 where: short stacking energy: -162.419 Base-Backbone interact. energy: -0.003 local terms energy: -165.331127 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -578.280255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.280255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.482849 (E_RNA) where: Base-Base interactions energy: -429.740 where: short stacking energy: -166.042 Base-Backbone interact. energy: -0.428 local terms energy: -148.314798 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -574.585004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.585004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.726106 (E_RNA) where: Base-Base interactions energy: -420.902 where: short stacking energy: -161.261 Base-Backbone interact. energy: -0.015 local terms energy: -153.809164 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -571.676640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.676640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.056985 (E_RNA) where: Base-Base interactions energy: -404.911 where: short stacking energy: -161.394 Base-Backbone interact. energy: -0.002 local terms energy: -167.144192 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -52.064 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: 281 Temperature: 1.200000 Total energy: -567.940526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.940526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.540765 (E_RNA) where: Base-Base interactions energy: -419.236 where: short stacking energy: -158.124 Base-Backbone interact. energy: -0.001 local terms energy: -149.303801 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -562.599249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.599249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.909707 (E_RNA) where: Base-Base interactions energy: -412.973 where: short stacking energy: -158.836 Base-Backbone interact. energy: 0.601 local terms energy: -150.538028 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -546.945855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.945855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.440798 (E_RNA) where: Base-Base interactions energy: -413.571 where: short stacking energy: -158.986 Base-Backbone interact. energy: -0.002 local terms energy: -134.784192 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -474.411931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.411931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.179155 (E_RNA) where: Base-Base interactions energy: -356.394 where: short stacking energy: -126.198 Base-Backbone interact. energy: 0.737 local terms energy: -121.522076 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -34.263 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -604.866217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.866217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.329147 (E_RNA) where: Base-Base interactions energy: -442.016 where: short stacking energy: -173.832 Base-Backbone interact. energy: -0.001 local terms energy: -163.312527 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -589.456455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.456455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.729347 (E_RNA) where: Base-Base interactions energy: -427.636 where: short stacking energy: -164.483 Base-Backbone interact. energy: -0.001 local terms energy: -162.092593 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -583.512508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.512508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.241843 (E_RNA) where: Base-Base interactions energy: -422.988 where: short stacking energy: -162.016 Base-Backbone interact. energy: -0.172 local terms energy: -161.081752 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -589.244589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.244589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.580919 (E_RNA) where: Base-Base interactions energy: -432.323 where: short stacking energy: -164.860 Base-Backbone interact. energy: -0.001 local terms energy: -157.257685 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -577.123205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.123205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.299303 (E_RNA) where: Base-Base interactions energy: -421.863 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.001 local terms energy: -155.435598 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -50.668 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: 282 Temperature: 1.150000 Total energy: -569.867544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.867544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.025790 (E_RNA) where: Base-Base interactions energy: -421.809 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.001 local terms energy: -148.215393 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -49.504 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: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -560.544801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.544801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.098147 (E_RNA) where: Base-Base interactions energy: -403.450 where: short stacking energy: -155.332 Base-Backbone interact. energy: -0.000 local terms energy: -157.828642 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -548.939488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.939488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.743511 (E_RNA) where: Base-Base interactions energy: -401.095 where: short stacking energy: -156.417 Base-Backbone interact. energy: -0.001 local terms energy: -149.015185 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.804 (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: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -482.763512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.763512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.407463 (E_RNA) where: Base-Base interactions energy: -357.984 where: short stacking energy: -126.771 Base-Backbone interact. energy: -0.314 local terms energy: -125.109376 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -34.519 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -538.048682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.048682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.608721 (E_RNA) where: Base-Base interactions energy: -399.213 where: short stacking energy: -149.148 Base-Backbone interact. energy: -0.007 local terms energy: -139.983471 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -593.039296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.039296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.134681 (E_RNA) where: Base-Base interactions energy: -428.392 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.042 local terms energy: -164.700475 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -48.771 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: 283 Temperature: 0.950000 Total energy: -594.704892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.704892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.134004 (E_RNA) where: Base-Base interactions energy: -431.985 where: short stacking energy: -166.246 Base-Backbone interact. energy: -0.157 local terms energy: -162.991834 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -49.424 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: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -590.147046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.147046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.520982 (E_RNA) where: Base-Base interactions energy: -430.697 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.000 local terms energy: -159.823597 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -48.694 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: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -585.333160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.333160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.566664 (E_RNA) where: Base-Base interactions energy: -430.282 where: short stacking energy: -162.223 Base-Backbone interact. energy: -0.004 local terms energy: -155.281417 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -51.888 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: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -586.193094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.193094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.587805 (E_RNA) where: Base-Base interactions energy: -427.461 where: short stacking energy: -164.909 Base-Backbone interact. energy: -0.002 local terms energy: -159.125381 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -576.200808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.200808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.638441 (E_RNA) where: Base-Base interactions energy: -424.493 where: short stacking energy: -163.545 Base-Backbone interact. energy: -0.575 local terms energy: -151.669110 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -565.309139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.309139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.473522 (E_RNA) where: Base-Base interactions energy: -422.581 where: short stacking energy: -161.610 Base-Backbone interact. energy: -0.001 local terms energy: -144.482184 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -547.540391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.540391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.974409 (E_RNA) where: Base-Base interactions energy: -399.640 where: short stacking energy: -151.994 Base-Backbone interact. energy: -0.009 local terms energy: -148.324955 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -46.784 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -509.442235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.442235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.079903 (E_RNA) where: Base-Base interactions energy: -376.635 where: short stacking energy: -137.957 Base-Backbone interact. energy: 1.549 local terms energy: -134.993667 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -36.106 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: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -533.320909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.320909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.682671 (E_RNA) where: Base-Base interactions energy: -395.731 where: short stacking energy: -152.198 Base-Backbone interact. energy: -0.351 local terms energy: -140.320427 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.719 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -604.880185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.880185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.981529 (E_RNA) where: Base-Base interactions energy: -437.630 where: short stacking energy: -175.088 Base-Backbone interact. energy: -0.001 local terms energy: -167.351323 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -49.926 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: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -603.479933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.479933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.628965 (E_RNA) where: Base-Base interactions energy: -441.981 where: short stacking energy: -168.734 Base-Backbone interact. energy: -0.010 local terms energy: -161.637991 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -591.489690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.489690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.712458 (E_RNA) where: Base-Base interactions energy: -432.099 where: short stacking energy: -164.124 Base-Backbone interact. energy: -0.000 local terms energy: -159.612753 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -583.024205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.024205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.378057 (E_RNA) where: Base-Base interactions energy: -430.964 where: short stacking energy: -165.981 Base-Backbone interact. energy: -0.001 local terms energy: -152.412960 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -585.536963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.536963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.943259 (E_RNA) where: Base-Base interactions energy: -419.191 where: short stacking energy: -161.001 Base-Backbone interact. energy: -0.003 local terms energy: -166.749656 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -52.357 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: 284 Temperature: 1.150000 Total energy: -571.939750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.939750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.234724 (E_RNA) where: Base-Base interactions energy: -423.195 where: short stacking energy: -160.636 Base-Backbone interact. energy: -0.004 local terms energy: -149.035456 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -48.367 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: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -552.796823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.796823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.119067 (E_RNA) where: Base-Base interactions energy: -413.455 where: short stacking energy: -157.639 Base-Backbone interact. energy: -0.004 local terms energy: -140.239912 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -550.181981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.181981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.805636 (E_RNA) where: Base-Base interactions energy: -419.219 where: short stacking energy: -158.982 Base-Backbone interact. energy: -0.002 local terms energy: -135.695124 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -535.650539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.650539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.196349 (E_RNA) where: Base-Base interactions energy: -406.020 where: short stacking energy: -154.246 Base-Backbone interact. energy: -0.061 local terms energy: -130.115589 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -47.171 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: 284 Temperature: 1.350000 Total energy: -481.045908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.045908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.149027 (E_RNA) where: Base-Base interactions energy: -355.219 where: short stacking energy: -137.096 Base-Backbone interact. energy: -0.009 local terms energy: -127.920879 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -37.272 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: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -602.006372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.006372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.205917 (E_RNA) where: Base-Base interactions energy: -435.252 where: short stacking energy: -167.749 Base-Backbone interact. energy: -0.289 local terms energy: -166.664775 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -49.507 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: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -603.709497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.709497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.742388 (E_RNA) where: Base-Base interactions energy: -435.233 where: short stacking energy: -164.810 Base-Backbone interact. energy: -0.003 local terms energy: -168.506339 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -50.165 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: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -595.577873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.577873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.758432 (E_RNA) where: Base-Base interactions energy: -433.543 where: short stacking energy: -173.826 Base-Backbone interact. energy: -0.050 local terms energy: -162.165196 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -576.054343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.054343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.322471 (E_RNA) where: Base-Base interactions energy: -420.816 where: short stacking energy: -158.494 Base-Backbone interact. energy: -0.004 local terms energy: -155.502774 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -49.069 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: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -573.668558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.668558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.050705 (E_RNA) where: Base-Base interactions energy: -415.414 where: short stacking energy: -161.862 Base-Backbone interact. energy: -0.002 local terms energy: -158.634542 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -562.559643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.559643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.158867 (E_RNA) where: Base-Base interactions energy: -417.343 where: short stacking energy: -161.873 Base-Backbone interact. energy: -0.001 local terms energy: -145.814576 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -48.650 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: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -574.723547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.723547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.942087 (E_RNA) where: Base-Base interactions energy: -424.948 where: short stacking energy: -162.065 Base-Backbone interact. energy: -0.004 local terms energy: -149.990045 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -552.982360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.982360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.412702 (E_RNA) where: Base-Base interactions energy: -415.109 where: short stacking energy: -161.124 Base-Backbone interact. energy: -0.001 local terms energy: -138.301991 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -538.185467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.185467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.822995 (E_RNA) where: Base-Base interactions energy: -409.256 where: short stacking energy: -153.874 Base-Backbone interact. energy: -0.005 local terms energy: -129.561458 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -46.849 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: 285 Temperature: 1.350000 Total energy: -470.685687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.685687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.588967 (E_RNA) where: Base-Base interactions energy: -358.825 where: short stacking energy: -130.044 Base-Backbone interact. energy: 0.450 local terms energy: -117.437344 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -33.595 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -612.335762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.335762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.416059 (E_RNA) where: Base-Base interactions energy: -447.675 where: short stacking energy: -170.949 Base-Backbone interact. energy: -0.132 local terms energy: -164.608995 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -51.162 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: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -598.368868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.368868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.691470 (E_RNA) where: Base-Base interactions energy: -434.129 where: short stacking energy: -165.331 Base-Backbone interact. energy: -0.001 local terms energy: -164.561668 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -49.040 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: 286 Temperature: 1.000000 Total energy: -592.746974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.746974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.458140 (E_RNA) where: Base-Base interactions energy: -423.545 where: short stacking energy: -162.637 Base-Backbone interact. energy: -0.157 local terms energy: -169.755513 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -577.408521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.408521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.067156 (E_RNA) where: Base-Base interactions energy: -428.401 where: short stacking energy: -164.324 Base-Backbone interact. energy: -0.239 local terms energy: -149.427458 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -579.312149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.312149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.720956 (E_RNA) where: Base-Base interactions energy: -422.578 where: short stacking energy: -161.454 Base-Backbone interact. energy: -0.001 local terms energy: -157.142103 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -565.865587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.865587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.316723 (E_RNA) where: Base-Base interactions energy: -417.041 where: short stacking energy: -160.620 Base-Backbone interact. energy: -0.041 local terms energy: -149.234030 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -48.265 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: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -560.091752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.091752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.226562 (E_RNA) where: Base-Base interactions energy: -417.549 where: short stacking energy: -155.084 Base-Backbone interact. energy: -0.125 local terms energy: -142.870257 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -561.086623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.086623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.403055 (E_RNA) where: Base-Base interactions energy: -409.635 where: short stacking energy: -159.965 Base-Backbone interact. energy: -0.001 local terms energy: -151.766748 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -532.531900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.531900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.063111 (E_RNA) where: Base-Base interactions energy: -390.728 where: short stacking energy: -144.898 Base-Backbone interact. energy: -0.022 local terms energy: -142.603444 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -456.491632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.491632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.234342 (E_RNA) where: Base-Base interactions energy: -343.867 where: short stacking energy: -126.841 Base-Backbone interact. energy: 1.046 local terms energy: -123.413606 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 9.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -608.841895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.841895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.901320 (E_RNA) where: Base-Base interactions energy: -439.580 where: short stacking energy: -171.209 Base-Backbone interact. energy: -0.044 local terms energy: -169.277281 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -590.646425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.646425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.165577 (E_RNA) where: Base-Base interactions energy: -427.058 where: short stacking energy: -164.395 Base-Backbone interact. energy: -0.001 local terms energy: -164.106997 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -590.330755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.330755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.577276 (E_RNA) where: Base-Base interactions energy: -436.008 where: short stacking energy: -172.003 Base-Backbone interact. energy: -0.290 local terms energy: -154.279214 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -51.374 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: 287 Temperature: 1.050000 Total energy: -577.747983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.747983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.989936 (E_RNA) where: Base-Base interactions energy: -429.462 where: short stacking energy: -162.096 Base-Backbone interact. energy: -0.024 local terms energy: -148.504427 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -46.805 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: 287 Temperature: 1.100000 Total energy: -578.368712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.368712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.563748 (E_RNA) where: Base-Base interactions energy: -428.729 where: short stacking energy: -161.738 Base-Backbone interact. energy: -0.002 local terms energy: -149.833094 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -49.313 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: 287 Temperature: 1.150000 Total energy: -565.808623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.808623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.377538 (E_RNA) where: Base-Base interactions energy: -418.832 where: short stacking energy: -163.368 Base-Backbone interact. energy: -0.002 local terms energy: -147.544273 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -48.328 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: 287 Temperature: 1.200000 Total energy: -555.449605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.449605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.871121 (E_RNA) where: Base-Base interactions energy: -413.889 where: short stacking energy: -158.684 Base-Backbone interact. energy: -0.044 local terms energy: -141.938807 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -49.766 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: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -536.691696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.691696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.248676 (E_RNA) where: Base-Base interactions energy: -399.376 where: short stacking energy: -152.540 Base-Backbone interact. energy: -0.125 local terms energy: -137.747406 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -44.625 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -553.126841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.126841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.584045 (E_RNA) where: Base-Base interactions energy: -404.271 where: short stacking energy: -153.064 Base-Backbone interact. energy: -0.123 local terms energy: -149.190198 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -52.303 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -442.563251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.563251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.242731 (E_RNA) where: Base-Base interactions energy: -331.254 where: short stacking energy: -112.578 Base-Backbone interact. energy: 1.605 local terms energy: -121.991576 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 8.679 (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: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -605.786756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.786756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.933355 (E_RNA) where: Base-Base interactions energy: -439.612 where: short stacking energy: -172.168 Base-Backbone interact. energy: -0.012 local terms energy: -166.309723 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -49.402 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: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -587.153837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.153837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.537255 (E_RNA) where: Base-Base interactions energy: -420.298 where: short stacking energy: -161.819 Base-Backbone interact. energy: -0.825 local terms energy: -166.414418 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -585.428287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.428287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.731604 (E_RNA) where: Base-Base interactions energy: -424.363 where: short stacking energy: -164.954 Base-Backbone interact. energy: -0.216 local terms energy: -161.152897 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -595.930636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.930636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.095545 (E_RNA) where: Base-Base interactions energy: -430.840 where: short stacking energy: -166.239 Base-Backbone interact. energy: -0.041 local terms energy: -165.214985 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -561.022930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.022930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.614540 (E_RNA) where: Base-Base interactions energy: -423.209 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.014 local terms energy: -138.390947 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -562.520472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.520472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.207930 (E_RNA) where: Base-Base interactions energy: -408.944 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.007 local terms energy: -154.257267 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -45.860 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -565.632512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.632512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.796911 (E_RNA) where: Base-Base interactions energy: -419.128 where: short stacking energy: -158.615 Base-Backbone interact. energy: -0.002 local terms energy: -146.667308 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -50.080 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: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -533.621753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.621753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.013729 (E_RNA) where: Base-Base interactions energy: -408.359 where: short stacking energy: -151.672 Base-Backbone interact. energy: -0.005 local terms energy: -125.648817 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -561.400437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.400437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.042271 (E_RNA) where: Base-Base interactions energy: -411.235 where: short stacking energy: -153.064 Base-Backbone interact. energy: -0.000 local terms energy: -150.807247 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -433.440560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.440560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.949154 (E_RNA) where: Base-Base interactions energy: -327.862 where: short stacking energy: -120.286 Base-Backbone interact. energy: 0.159 local terms energy: -112.246104 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 6.509 (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: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -594.381385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.381385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.514376 (E_RNA) where: Base-Base interactions energy: -432.294 where: short stacking energy: -163.726 Base-Backbone interact. energy: -0.000 local terms energy: -162.220240 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -49.490 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: 289 Temperature: 0.950000 Total energy: -598.272562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.272562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.565435 (E_RNA) where: Base-Base interactions energy: -435.525 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.158 local terms energy: -162.882042 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -50.550 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: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -588.103815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.103815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.682821 (E_RNA) where: Base-Base interactions energy: -428.104 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.004 local terms energy: -160.574774 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -48.189 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: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -583.771585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.771585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.050544 (E_RNA) where: Base-Base interactions energy: -428.869 where: short stacking energy: -163.362 Base-Backbone interact. energy: -0.001 local terms energy: -155.180246 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -50.547 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: 289 Temperature: 1.100000 Total energy: -568.806564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.806564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.098533 (E_RNA) where: Base-Base interactions energy: -423.095 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.212 local terms energy: -145.791589 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -563.287074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.287074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.624218 (E_RNA) where: Base-Base interactions energy: -414.368 where: short stacking energy: -160.220 Base-Backbone interact. energy: -0.006 local terms energy: -149.250198 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -567.043571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.043571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.251313 (E_RNA) where: Base-Base interactions energy: -419.937 where: short stacking energy: -160.053 Base-Backbone interact. energy: -0.035 local terms energy: -147.279254 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -47.492 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: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -535.743758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.743758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.192281 (E_RNA) where: Base-Base interactions energy: -404.827 where: short stacking energy: -159.118 Base-Backbone interact. energy: -0.025 local terms energy: -131.340515 where: bonds (distance) C4'-P energy: -10.548 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -46.767 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: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -553.568541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.568541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.955179 (E_RNA) where: Base-Base interactions energy: -405.092 where: short stacking energy: -155.386 Base-Backbone interact. energy: -0.001 local terms energy: -148.862020 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -49.028 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: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -488.741993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.741993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.854747 (E_RNA) where: Base-Base interactions energy: -372.421 where: short stacking energy: -143.076 Base-Backbone interact. energy: -0.026 local terms energy: -122.407047 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: 6.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -612.092915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.092915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.405442 (E_RNA) where: Base-Base interactions energy: -445.870 where: short stacking energy: -170.844 Base-Backbone interact. energy: -0.122 local terms energy: -166.413681 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -588.479741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.479741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.981950 (E_RNA) where: Base-Base interactions energy: -431.910 where: short stacking energy: -167.925 Base-Backbone interact. energy: -0.002 local terms energy: -157.069967 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -590.174116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.174116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.331878 (E_RNA) where: Base-Base interactions energy: -426.456 where: short stacking energy: -163.800 Base-Backbone interact. energy: -0.028 local terms energy: -163.848103 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -50.381 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: 290 Temperature: 1.050000 Total energy: -589.752270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.752270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.858492 (E_RNA) where: Base-Base interactions energy: -426.814 where: short stacking energy: -163.790 Base-Backbone interact. energy: -0.001 local terms energy: -163.043188 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -577.779233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.779233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.072234 (E_RNA) where: Base-Base interactions energy: -422.835 where: short stacking energy: -167.290 Base-Backbone interact. energy: -0.002 local terms energy: -155.234880 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -568.283277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.283277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.585912 (E_RNA) where: Base-Base interactions energy: -416.474 where: short stacking energy: -160.704 Base-Backbone interact. energy: -0.122 local terms energy: -151.989771 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -50.785 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: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -541.925887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.925887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.597066 (E_RNA) where: Base-Base interactions energy: -398.935 where: short stacking energy: -154.376 Base-Backbone interact. energy: -0.002 local terms energy: -144.326417 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -552.671127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.671127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.934343 (E_RNA) where: Base-Base interactions energy: -413.973 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.027 local terms energy: -138.934607 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -47.991 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: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -557.672283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.672283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.410252 (E_RNA) where: Base-Base interactions energy: -400.928 where: short stacking energy: -156.230 Base-Backbone interact. energy: -0.007 local terms energy: -157.475502 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -48.271 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: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -478.818387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.818387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.719387 (E_RNA) where: Base-Base interactions energy: -356.649 where: short stacking energy: -136.220 Base-Backbone interact. energy: -0.014 local terms energy: -130.056340 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -41.975 Dist. restrs. and SS energy: 7.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -610.254013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.254013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.294661 (E_RNA) where: Base-Base interactions energy: -445.133 where: short stacking energy: -174.177 Base-Backbone interact. energy: -0.003 local terms energy: -165.158469 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -602.163406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.163406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.245771 (E_RNA) where: Base-Base interactions energy: -440.626 where: short stacking energy: -169.451 Base-Backbone interact. energy: -0.003 local terms energy: -161.617236 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -585.231285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.231285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.799830 (E_RNA) where: Base-Base interactions energy: -423.626 where: short stacking energy: -167.512 Base-Backbone interact. energy: -0.041 local terms energy: -164.907880 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.775 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -584.851674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.851674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.963058 (E_RNA) where: Base-Base interactions energy: -429.329 where: short stacking energy: -170.877 Base-Backbone interact. energy: -0.005 local terms energy: -155.629488 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -48.870 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: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -577.667439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.667439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.813149 (E_RNA) where: Base-Base interactions energy: -425.701 where: short stacking energy: -165.148 Base-Backbone interact. energy: -0.057 local terms energy: -152.055075 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -562.433424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.433424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.852019 (E_RNA) where: Base-Base interactions energy: -406.203 where: short stacking energy: -158.265 Base-Backbone interact. energy: -0.001 local terms energy: -158.112493 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -562.323410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.323410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.855998 (E_RNA) where: Base-Base interactions energy: -416.170 where: short stacking energy: -165.570 Base-Backbone interact. energy: -0.007 local terms energy: -146.678883 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -48.410 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: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -551.508367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.508367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.726779 (E_RNA) where: Base-Base interactions energy: -414.987 where: short stacking energy: -155.611 Base-Backbone interact. energy: -0.007 local terms energy: -136.732559 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -548.984111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.984111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.423109 (E_RNA) where: Base-Base interactions energy: -409.907 where: short stacking energy: -157.532 Base-Backbone interact. energy: -0.020 local terms energy: -139.495490 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -463.710486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.710486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.081769 (E_RNA) where: Base-Base interactions energy: -336.434 where: short stacking energy: -131.141 Base-Backbone interact. energy: -0.941 local terms energy: -134.707278 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 8.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -602.191171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.191171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.410249 (E_RNA) where: Base-Base interactions energy: -435.332 where: short stacking energy: -167.332 Base-Backbone interact. energy: -0.007 local terms energy: -167.080699 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -595.566864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.566864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.733136 (E_RNA) where: Base-Base interactions energy: -439.057 where: short stacking energy: -167.923 Base-Backbone interact. energy: -0.001 local terms energy: -156.675821 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -584.300680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.300680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.659551 (E_RNA) where: Base-Base interactions energy: -423.920 where: short stacking energy: -161.571 Base-Backbone interact. energy: -0.002 local terms energy: -160.737304 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -50.025 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: 292 Temperature: 1.050000 Total energy: -595.835422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.835422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.350060 (E_RNA) where: Base-Base interactions energy: -430.096 where: short stacking energy: -164.442 Base-Backbone interact. energy: -0.002 local terms energy: -166.252399 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -51.615 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: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -585.061777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.061777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.683865 (E_RNA) where: Base-Base interactions energy: -432.671 where: short stacking energy: -166.475 Base-Backbone interact. energy: -0.001 local terms energy: -153.012637 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -566.969252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.969252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.632299 (E_RNA) where: Base-Base interactions energy: -414.080 where: short stacking energy: -163.029 Base-Backbone interact. energy: -0.212 local terms energy: -153.340500 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -553.725833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.725833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.716776 (E_RNA) where: Base-Base interactions energy: -409.331 where: short stacking energy: -158.363 Base-Backbone interact. energy: 0.315 local terms energy: -145.700450 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -553.787283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.787283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.689757 (E_RNA) where: Base-Base interactions energy: -402.943 where: short stacking energy: -150.926 Base-Backbone interact. energy: -0.072 local terms energy: -151.674859 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -551.023373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.023373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.266766 (E_RNA) where: Base-Base interactions energy: -415.160 where: short stacking energy: -159.458 Base-Backbone interact. energy: -0.002 local terms energy: -136.105604 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -48.289 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: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -473.301615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.301615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.638014 (E_RNA) where: Base-Base interactions energy: -349.928 where: short stacking energy: -139.216 Base-Backbone interact. energy: -0.008 local terms energy: -130.702843 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 7.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -602.953731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.953731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.218111 (E_RNA) where: Base-Base interactions energy: -440.218 where: short stacking energy: -168.455 Base-Backbone interact. energy: -0.001 local terms energy: -163.079859 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -598.838023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.838023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.073008 (E_RNA) where: Base-Base interactions energy: -437.961 where: short stacking energy: -171.106 Base-Backbone interact. energy: -0.213 local terms energy: -160.899048 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -48.830 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: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -592.961804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.961804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.134883 (E_RNA) where: Base-Base interactions energy: -439.984 where: short stacking energy: -171.801 Base-Backbone interact. energy: -0.001 local terms energy: -153.150678 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -48.992 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: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -582.056902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.056902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.143550 (E_RNA) where: Base-Base interactions energy: -425.494 where: short stacking energy: -165.986 Base-Backbone interact. energy: -0.001 local terms energy: -156.648512 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -585.376853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.376853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.624838 (E_RNA) where: Base-Base interactions energy: -428.630 where: short stacking energy: -159.841 Base-Backbone interact. energy: -0.001 local terms energy: -156.993804 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -562.004732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.004732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.145907 (E_RNA) where: Base-Base interactions energy: -419.167 where: short stacking energy: -164.020 Base-Backbone interact. energy: 0.619 local terms energy: -143.597957 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -48.663 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: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -557.873947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.873947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.101135 (E_RNA) where: Base-Base interactions energy: -426.462 where: short stacking energy: -162.783 Base-Backbone interact. energy: -0.158 local terms energy: -131.481141 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -549.950255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.950255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.519196 (E_RNA) where: Base-Base interactions energy: -413.035 where: short stacking energy: -159.640 Base-Backbone interact. energy: -0.122 local terms energy: -137.362944 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -49.508 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: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -553.582089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.582089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.147279 (E_RNA) where: Base-Base interactions energy: -405.785 where: short stacking energy: -154.125 Base-Backbone interact. energy: -0.006 local terms energy: -148.356463 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -486.095299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.095299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.270817 (E_RNA) where: Base-Base interactions energy: -357.737 where: short stacking energy: -132.079 Base-Backbone interact. energy: 0.325 local terms energy: -135.859418 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 7.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -601.769053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.769053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.074571 (E_RNA) where: Base-Base interactions energy: -439.922 where: short stacking energy: -166.787 Base-Backbone interact. energy: -0.591 local terms energy: -161.561812 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -49.836 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: 294 Temperature: 0.950000 Total energy: -597.369186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.369186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.690360 (E_RNA) where: Base-Base interactions energy: -435.852 where: short stacking energy: -169.936 Base-Backbone interact. energy: -0.001 local terms energy: -161.837970 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -50.194 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: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -600.437256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.437256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.721540 (E_RNA) where: Base-Base interactions energy: -440.399 where: short stacking energy: -172.446 Base-Backbone interact. energy: -0.044 local terms energy: -160.278361 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -50.102 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: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -599.893191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.893191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.053773 (E_RNA) where: Base-Base interactions energy: -446.697 where: short stacking energy: -169.239 Base-Backbone interact. energy: -0.005 local terms energy: -153.351891 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -581.145869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.145869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.686921 (E_RNA) where: Base-Base interactions energy: -424.645 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.003 local terms energy: -157.038945 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -47.931 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: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -570.550082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.550082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.970921 (E_RNA) where: Base-Base interactions energy: -417.331 where: short stacking energy: -157.059 Base-Backbone interact. energy: 1.294 local terms energy: -154.933915 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -557.147539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.147539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.525794 (E_RNA) where: Base-Base interactions energy: -415.960 where: short stacking energy: -159.252 Base-Backbone interact. energy: -0.004 local terms energy: -141.561430 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -49.155 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: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -556.222518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.222518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.471633 (E_RNA) where: Base-Base interactions energy: -420.303 where: short stacking energy: -161.306 Base-Backbone interact. energy: -0.026 local terms energy: -136.142906 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -554.559479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.559479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.279978 (E_RNA) where: Base-Base interactions energy: -415.734 where: short stacking energy: -162.302 Base-Backbone interact. energy: -0.004 local terms energy: -139.541608 where: bonds (distance) C4'-P energy: -11.794 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -47.257 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: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -478.996641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.996641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.354007 (E_RNA) where: Base-Base interactions energy: -349.980 where: short stacking energy: -139.233 Base-Backbone interact. energy: 1.074 local terms energy: -135.447997 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: 5.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -599.526357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.526357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.795519 (E_RNA) where: Base-Base interactions energy: -437.610 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.007 local terms energy: -162.177866 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -605.786569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.786569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.003872 (E_RNA) where: Base-Base interactions energy: -433.765 where: short stacking energy: -167.662 Base-Backbone interact. energy: -0.003 local terms energy: -172.236162 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -52.255 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: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -597.946179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.946179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.261809 (E_RNA) where: Base-Base interactions energy: -433.860 where: short stacking energy: -170.879 Base-Backbone interact. energy: -0.004 local terms energy: -164.397479 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -582.748360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.748360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.049340 (E_RNA) where: Base-Base interactions energy: -432.523 where: short stacking energy: -164.041 Base-Backbone interact. energy: -0.000 local terms energy: -150.525640 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -48.082 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: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -578.197721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.197721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.534467 (E_RNA) where: Base-Base interactions energy: -417.201 where: short stacking energy: -154.760 Base-Backbone interact. energy: -0.008 local terms energy: -161.325982 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -576.280996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.280996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.517363 (E_RNA) where: Base-Base interactions energy: -420.944 where: short stacking energy: -158.353 Base-Backbone interact. energy: -0.009 local terms energy: -155.563760 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -50.629 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: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -558.852939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.852939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.908666 (E_RNA) where: Base-Base interactions energy: -415.824 where: short stacking energy: -159.477 Base-Backbone interact. energy: -0.014 local terms energy: -143.070895 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -540.462664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.462664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.915647 (E_RNA) where: Base-Base interactions energy: -401.366 where: short stacking energy: -153.379 Base-Backbone interact. energy: -0.042 local terms energy: -141.508458 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -45.753 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: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -538.238541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.238541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.863504 (E_RNA) where: Base-Base interactions energy: -407.288 where: short stacking energy: -153.653 Base-Backbone interact. energy: -0.014 local terms energy: -131.560684 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -483.530685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.530685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.606423 (E_RNA) where: Base-Base interactions energy: -361.339 where: short stacking energy: -142.336 Base-Backbone interact. energy: 0.058 local terms energy: -127.544422 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -41.899 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.219 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -594.671304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.671304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.189198 (E_RNA) where: Base-Base interactions energy: -435.296 where: short stacking energy: -168.572 Base-Backbone interact. energy: -0.001 local terms energy: -159.891923 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -602.903173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.903173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.317751 (E_RNA) where: Base-Base interactions energy: -434.399 where: short stacking energy: -176.756 Base-Backbone interact. energy: -0.047 local terms energy: -168.871796 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -51.861 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: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -592.831979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.831979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.195339 (E_RNA) where: Base-Base interactions energy: -426.621 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.001 local terms energy: -166.573491 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -579.694858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.694858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.074197 (E_RNA) where: Base-Base interactions energy: -424.840 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.002 local terms energy: -155.231665 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -575.162573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.162573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.444289 (E_RNA) where: Base-Base interactions energy: -422.037 where: short stacking energy: -161.922 Base-Backbone interact. energy: -0.008 local terms energy: -153.399503 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -579.617973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.617973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.167350 (E_RNA) where: Base-Base interactions energy: -423.836 where: short stacking energy: -161.300 Base-Backbone interact. energy: -0.044 local terms energy: -156.287179 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -571.873086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.873086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.482928 (E_RNA) where: Base-Base interactions energy: -425.751 where: short stacking energy: -161.591 Base-Backbone interact. energy: -0.000 local terms energy: -146.731805 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -22.745 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: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -542.944662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.944662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.209150 (E_RNA) where: Base-Base interactions energy: -404.820 where: short stacking energy: -152.149 Base-Backbone interact. energy: -0.001 local terms energy: -138.387847 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -48.548 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: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -548.618028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.618028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.644885 (E_RNA) where: Base-Base interactions energy: -408.161 where: short stacking energy: -150.114 Base-Backbone interact. energy: 0.754 local terms energy: -141.237476 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -46.682 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: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -486.766937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.766937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.028142 (E_RNA) where: Base-Base interactions energy: -361.183 where: short stacking energy: -136.407 Base-Backbone interact. energy: 1.114 local terms energy: -130.989076 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.030 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -597.893321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.893321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.041133 (E_RNA) where: Base-Base interactions energy: -430.241 where: short stacking energy: -166.720 Base-Backbone interact. energy: -0.001 local terms energy: -167.799310 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -595.263814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.263814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.704378 (E_RNA) where: Base-Base interactions energy: -437.937 where: short stacking energy: -170.987 Base-Backbone interact. energy: -0.001 local terms energy: -157.766328 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -51.654 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: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -589.273280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.273280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.537222 (E_RNA) where: Base-Base interactions energy: -433.544 where: short stacking energy: -166.852 Base-Backbone interact. energy: -0.049 local terms energy: -155.944291 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -580.253835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.253835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.410914 (E_RNA) where: Base-Base interactions energy: -427.211 where: short stacking energy: -165.401 Base-Backbone interact. energy: -0.003 local terms energy: -153.197085 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -581.324719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.324719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.642268 (E_RNA) where: Base-Base interactions energy: -423.965 where: short stacking energy: -165.753 Base-Backbone interact. energy: -0.001 local terms energy: -157.676461 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -567.415050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.415050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.174194 (E_RNA) where: Base-Base interactions energy: -414.142 where: short stacking energy: -156.290 Base-Backbone interact. energy: -0.006 local terms energy: -154.026176 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -564.569988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.569988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.145714 (E_RNA) where: Base-Base interactions energy: -418.438 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.001 local terms energy: -146.706272 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -554.152607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.152607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.696239 (E_RNA) where: Base-Base interactions energy: -419.691 where: short stacking energy: -160.851 Base-Backbone interact. energy: -0.001 local terms energy: -135.004895 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -555.580633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.580633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.973744 (E_RNA) where: Base-Base interactions energy: -409.050 where: short stacking energy: -157.066 Base-Backbone interact. energy: -0.284 local terms energy: -147.250192 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -488.433853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.433853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.865833 (E_RNA) where: Base-Base interactions energy: -356.398 where: short stacking energy: -126.494 Base-Backbone interact. energy: -0.036 local terms energy: -134.575515 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -608.973467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.973467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.030220 (E_RNA) where: Base-Base interactions energy: -439.161 where: short stacking energy: -172.079 Base-Backbone interact. energy: -0.001 local terms energy: -169.868541 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -52.233 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -598.988891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.988891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.251302 (E_RNA) where: Base-Base interactions energy: -429.019 where: short stacking energy: -161.462 Base-Backbone interact. energy: -0.003 local terms energy: -170.229668 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -586.347728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.347728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.413273 (E_RNA) where: Base-Base interactions energy: -432.008 where: short stacking energy: -161.471 Base-Backbone interact. energy: -0.122 local terms energy: -154.282985 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -601.790531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.790531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.291673 (E_RNA) where: Base-Base interactions energy: -437.862 where: short stacking energy: -171.341 Base-Backbone interact. energy: -0.005 local terms energy: -164.424619 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -569.274043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.274043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.659417 (E_RNA) where: Base-Base interactions energy: -423.846 where: short stacking energy: -161.792 Base-Backbone interact. energy: -0.003 local terms energy: -145.810762 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -575.002810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.002810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.168130 (E_RNA) where: Base-Base interactions energy: -429.314 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.294 local terms energy: -145.560121 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -562.581842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.581842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.917711 (E_RNA) where: Base-Base interactions energy: -402.449 where: short stacking energy: -149.148 Base-Backbone interact. energy: -0.003 local terms energy: -160.465454 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -549.307047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.307047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.565531 (E_RNA) where: Base-Base interactions energy: -407.111 where: short stacking energy: -150.551 Base-Backbone interact. energy: -0.082 local terms energy: -142.372525 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -48.869 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: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -548.393882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.393882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.883102 (E_RNA) where: Base-Base interactions energy: -398.121 where: short stacking energy: -151.081 Base-Backbone interact. energy: -0.050 local terms energy: -152.523045 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -490.059751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.059751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.847996 (E_RNA) where: Base-Base interactions energy: -373.102 where: short stacking energy: -139.986 Base-Backbone interact. energy: 2.334 local terms energy: -121.080004 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -604.934671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.934671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.030763 (E_RNA) where: Base-Base interactions energy: -438.526 where: short stacking energy: -171.187 Base-Backbone interact. energy: -0.000 local terms energy: -166.504495 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -50.729 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: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -601.348012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.348012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.436993 (E_RNA) where: Base-Base interactions energy: -442.780 where: short stacking energy: -175.298 Base-Backbone interact. energy: -0.000 local terms energy: -158.656523 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -51.247 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: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -575.963763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.963763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.233597 (E_RNA) where: Base-Base interactions energy: -433.031 where: short stacking energy: -164.664 Base-Backbone interact. energy: -0.001 local terms energy: -143.201270 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -577.407367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.407367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.886192 (E_RNA) where: Base-Base interactions energy: -422.475 where: short stacking energy: -164.441 Base-Backbone interact. energy: -0.008 local terms energy: -155.403259 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -583.750600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.750600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.105767 (E_RNA) where: Base-Base interactions energy: -428.640 where: short stacking energy: -166.985 Base-Backbone interact. energy: -0.004 local terms energy: -155.461105 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -48.944 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: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -575.147229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.147229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.179344 (E_RNA) where: Base-Base interactions energy: -429.467 where: short stacking energy: -163.401 Base-Backbone interact. energy: -0.001 local terms energy: -145.710916 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -571.052999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.052999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.265439 (E_RNA) where: Base-Base interactions energy: -413.963 where: short stacking energy: -158.026 Base-Backbone interact. energy: -0.022 local terms energy: -157.279651 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -49.891 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: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -549.778064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.778064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.295435 (E_RNA) where: Base-Base interactions energy: -415.990 where: short stacking energy: -159.451 Base-Backbone interact. energy: -0.005 local terms energy: -134.300278 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -49.931 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: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -536.388195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.388195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.651909 (E_RNA) where: Base-Base interactions energy: -400.289 where: short stacking energy: -149.287 Base-Backbone interact. energy: -0.031 local terms energy: -136.331649 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -492.900664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.900664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.205870 (E_RNA) where: Base-Base interactions energy: -359.625 where: short stacking energy: -139.066 Base-Backbone interact. energy: -0.255 local terms energy: -134.325521 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -603.515888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.515888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.769613 (E_RNA) where: Base-Base interactions energy: -441.970 where: short stacking energy: -169.881 Base-Backbone interact. energy: -0.001 local terms energy: -161.812525 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -594.434656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.434656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.794036 (E_RNA) where: Base-Base interactions energy: -427.999 where: short stacking energy: -166.424 Base-Backbone interact. energy: -0.000 local terms energy: -166.794806 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -576.995867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.995867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.317726 (E_RNA) where: Base-Base interactions energy: -423.046 where: short stacking energy: -162.190 Base-Backbone interact. energy: -0.042 local terms energy: -154.229292 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -563.433053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.433053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.718834 (E_RNA) where: Base-Base interactions energy: -420.719 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.002 local terms energy: -142.997885 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -580.907978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.907978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.196262 (E_RNA) where: Base-Base interactions energy: -429.123 where: short stacking energy: -166.701 Base-Backbone interact. energy: -0.042 local terms energy: -152.030789 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -50.425 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: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -566.891418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.891418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.468725 (E_RNA) where: Base-Base interactions energy: -415.921 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.166 local terms energy: -151.381082 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -558.535415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.535415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.035398 (E_RNA) where: Base-Base interactions energy: -409.836 where: short stacking energy: -155.808 Base-Backbone interact. energy: -0.043 local terms energy: -150.157239 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -551.677861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.677861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.913463 (E_RNA) where: Base-Base interactions energy: -407.831 where: short stacking energy: -151.049 Base-Backbone interact. energy: -0.000 local terms energy: -144.081651 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -47.234 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: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -544.491676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.491676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.926123 (E_RNA) where: Base-Base interactions energy: -406.719 where: short stacking energy: -156.370 Base-Backbone interact. energy: -0.000 local terms energy: -138.206882 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -493.170014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.170014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.904959 (E_RNA) where: Base-Base interactions energy: -361.052 where: short stacking energy: -135.549 Base-Backbone interact. energy: 0.084 local terms energy: -133.936044 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -605.368902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.368902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.700948 (E_RNA) where: Base-Base interactions energy: -437.946 where: short stacking energy: -171.309 Base-Backbone interact. energy: -0.000 local terms energy: -167.754765 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -595.208322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.208322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.461518 (E_RNA) where: Base-Base interactions energy: -429.869 where: short stacking energy: -162.319 Base-Backbone interact. energy: -0.002 local terms energy: -165.590745 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -578.283799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.283799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.453800 (E_RNA) where: Base-Base interactions energy: -420.788 where: short stacking energy: -162.830 Base-Backbone interact. energy: -0.045 local terms energy: -157.620607 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -592.139525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.139525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.467814 (E_RNA) where: Base-Base interactions energy: -440.014 where: short stacking energy: -170.779 Base-Backbone interact. energy: -0.000 local terms energy: -153.492630 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -571.642816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.642816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.782060 (E_RNA) where: Base-Base interactions energy: -415.516 where: short stacking energy: -155.855 Base-Backbone interact. energy: -0.122 local terms energy: -156.144402 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -573.886031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.886031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.708168 (E_RNA) where: Base-Base interactions energy: -419.661 where: short stacking energy: -164.267 Base-Backbone interact. energy: -0.002 local terms energy: -155.433045 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -561.511317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.511317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.852749 (E_RNA) where: Base-Base interactions energy: -423.088 where: short stacking energy: -164.420 Base-Backbone interact. energy: 0.232 local terms energy: -138.996993 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -48.982 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: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -565.421166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.421166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.848364 (E_RNA) where: Base-Base interactions energy: -409.496 where: short stacking energy: -159.069 Base-Backbone interact. energy: -0.001 local terms energy: -156.351196 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -48.581 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: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -560.994857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.994857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.196249 (E_RNA) where: Base-Base interactions energy: -426.797 where: short stacking energy: -157.569 Base-Backbone interact. energy: -0.001 local terms energy: -134.566765 where: bonds (distance) C4'-P energy: -11.280 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -512.148882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.148882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.058287 (E_RNA) where: Base-Base interactions energy: -366.744 where: short stacking energy: -145.159 Base-Backbone interact. energy: -0.175 local terms energy: -148.139442 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 2.909 (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: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -602.680291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.680291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.985532 (E_RNA) where: Base-Base interactions energy: -443.780 where: short stacking energy: -173.894 Base-Backbone interact. energy: -0.002 local terms energy: -159.203420 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -606.451442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.451442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.606907 (E_RNA) where: Base-Base interactions energy: -441.008 where: short stacking energy: -173.477 Base-Backbone interact. energy: -0.003 local terms energy: -165.595814 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -50.007 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: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -597.678172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.678172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.117800 (E_RNA) where: Base-Base interactions energy: -434.796 where: short stacking energy: -171.701 Base-Backbone interact. energy: -0.007 local terms energy: -163.314620 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -51.082 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: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -587.288798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.288798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.515948 (E_RNA) where: Base-Base interactions energy: -438.089 where: short stacking energy: -167.893 Base-Backbone interact. energy: -0.239 local terms energy: -149.188722 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -576.632743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.632743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.988625 (E_RNA) where: Base-Base interactions energy: -422.983 where: short stacking energy: -163.196 Base-Backbone interact. energy: -0.002 local terms energy: -154.003578 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -49.019 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: 302 Temperature: 1.150000 Total energy: -563.133451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.133451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.369067 (E_RNA) where: Base-Base interactions energy: -421.500 where: short stacking energy: -158.295 Base-Backbone interact. energy: -0.004 local terms energy: -141.865039 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -46.031 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: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -571.114111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.114111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.611125 (E_RNA) where: Base-Base interactions energy: -417.888 where: short stacking energy: -159.252 Base-Backbone interact. energy: -0.001 local terms energy: -153.721912 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -51.687 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: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -550.090929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.090929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.495404 (E_RNA) where: Base-Base interactions energy: -414.005 where: short stacking energy: -160.744 Base-Backbone interact. energy: -0.175 local terms energy: -136.316166 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -46.539 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: 302 Temperature: 1.300000 Total energy: -483.063138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.063138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.620393 (E_RNA) where: Base-Base interactions energy: -347.187 where: short stacking energy: -131.242 Base-Backbone interact. energy: -0.501 local terms energy: -138.931690 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -544.073616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.073616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.559484 (E_RNA) where: Base-Base interactions energy: -400.516 where: short stacking energy: -152.920 Base-Backbone interact. energy: -0.004 local terms energy: -144.039667 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -45.436 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: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -603.556629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.556629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.748299 (E_RNA) where: Base-Base interactions energy: -444.533 where: short stacking energy: -170.145 Base-Backbone interact. energy: -0.002 local terms energy: -159.213352 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -51.009 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: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -588.165644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.165644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.440115 (E_RNA) where: Base-Base interactions energy: -431.631 where: short stacking energy: -170.523 Base-Backbone interact. energy: -0.047 local terms energy: -156.971909 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -590.899560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.899560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.547477 (E_RNA) where: Base-Base interactions energy: -429.381 where: short stacking energy: -172.404 Base-Backbone interact. energy: -0.001 local terms energy: -162.172553 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -581.173965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.173965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.512599 (E_RNA) where: Base-Base interactions energy: -427.012 where: short stacking energy: -161.006 Base-Backbone interact. energy: -0.001 local terms energy: -154.499537 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -577.298350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.298350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.572835 (E_RNA) where: Base-Base interactions energy: -427.102 where: short stacking energy: -168.007 Base-Backbone interact. energy: -0.239 local terms energy: -150.231974 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -49.566 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: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -574.521972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.521972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.829036 (E_RNA) where: Base-Base interactions energy: -412.158 where: short stacking energy: -158.503 Base-Backbone interact. energy: -0.241 local terms energy: -162.430028 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -575.014818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.014818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.319467 (E_RNA) where: Base-Base interactions energy: -414.039 where: short stacking energy: -156.630 Base-Backbone interact. energy: -0.001 local terms energy: -161.279371 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -50.964 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: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -495.526931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.526931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.305979 (E_RNA) where: Base-Base interactions energy: -364.820 where: short stacking energy: -134.769 Base-Backbone interact. energy: -0.145 local terms energy: -131.340531 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -39.186 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: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -545.941582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.941582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.154304 (E_RNA) where: Base-Base interactions energy: -404.547 where: short stacking energy: -152.718 Base-Backbone interact. energy: -0.002 local terms energy: -141.605537 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -46.317 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: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -526.139184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.139184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.517819 (E_RNA) where: Base-Base interactions energy: -383.070 where: short stacking energy: -145.810 Base-Backbone interact. energy: -0.014 local terms energy: -143.433292 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -612.655178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.655178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.655178 (E_RNA) where: Base-Base interactions energy: -450.215 where: short stacking energy: -179.156 Base-Backbone interact. energy: -0.002 local terms energy: -162.437952 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -604.138219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.138219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.169177 (E_RNA) where: Base-Base interactions energy: -438.620 where: short stacking energy: -170.649 Base-Backbone interact. energy: 0.362 local terms energy: -166.460995 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -588.226124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.226124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.536528 (E_RNA) where: Base-Base interactions energy: -432.078 where: short stacking energy: -170.014 Base-Backbone interact. energy: -0.005 local terms energy: -156.453803 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -580.243588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.243588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.434440 (E_RNA) where: Base-Base interactions energy: -432.405 where: short stacking energy: -169.916 Base-Backbone interact. energy: -0.125 local terms energy: -147.905211 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -582.019316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.019316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.192505 (E_RNA) where: Base-Base interactions energy: -427.516 where: short stacking energy: -162.788 Base-Backbone interact. energy: -0.002 local terms energy: -154.674651 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -574.138539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.138539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.690242 (E_RNA) where: Base-Base interactions energy: -418.350 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.001 local terms energy: -156.339347 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -514.962875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.962875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.673344 (E_RNA) where: Base-Base interactions energy: -374.497 where: short stacking energy: -136.547 Base-Backbone interact. energy: -0.046 local terms energy: -141.129970 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -42.037 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: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -561.230236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.230236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.436056 (E_RNA) where: Base-Base interactions energy: -413.830 where: short stacking energy: -160.985 Base-Backbone interact. energy: -0.075 local terms energy: -147.531820 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -47.218 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: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -539.258074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.258074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.574530 (E_RNA) where: Base-Base interactions energy: -402.410 where: short stacking energy: -152.346 Base-Backbone interact. energy: -0.002 local terms energy: -137.162701 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -537.841681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.841681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.562065 (E_RNA) where: Base-Base interactions energy: -403.925 where: short stacking energy: -153.819 Base-Backbone interact. energy: -0.008 local terms energy: -134.629615 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -49.780 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: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -603.712191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.712191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.842484 (E_RNA) where: Base-Base interactions energy: -445.420 where: short stacking energy: -171.739 Base-Backbone interact. energy: -0.280 local terms energy: -158.141979 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -50.714 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: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -593.555910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.555910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.703590 (E_RNA) where: Base-Base interactions energy: -437.786 where: short stacking energy: -169.169 Base-Backbone interact. energy: -0.003 local terms energy: -157.380422 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -51.809 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -594.816407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.816407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.942884 (E_RNA) where: Base-Base interactions energy: -438.732 where: short stacking energy: -174.807 Base-Backbone interact. energy: -0.032 local terms energy: -157.184578 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -589.199731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.199731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.512090 (E_RNA) where: Base-Base interactions energy: -440.094 where: short stacking energy: -166.788 Base-Backbone interact. energy: -0.041 local terms energy: -149.376560 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -590.662919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.662919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.948247 (E_RNA) where: Base-Base interactions energy: -428.933 where: short stacking energy: -163.603 Base-Backbone interact. energy: -0.002 local terms energy: -162.012831 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -517.117030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.117030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.723090 (E_RNA) where: Base-Base interactions energy: -373.354 where: short stacking energy: -142.730 Base-Backbone interact. energy: -0.011 local terms energy: -145.357926 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -554.627674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.627674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.337678 (E_RNA) where: Base-Base interactions energy: -418.592 where: short stacking energy: -156.518 Base-Backbone interact. energy: -0.002 local terms energy: -136.743986 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -12.582 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -50.524 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: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -544.321372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.321372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.397595 (E_RNA) where: Base-Base interactions energy: -413.861 where: short stacking energy: -152.557 Base-Backbone interact. energy: -0.003 local terms energy: -130.533492 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -47.073 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: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -543.355711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.355711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.150166 (E_RNA) where: Base-Base interactions energy: -400.798 where: short stacking energy: -159.889 Base-Backbone interact. energy: -0.002 local terms energy: -143.349670 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -533.656355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.656355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.102776 (E_RNA) where: Base-Base interactions energy: -397.643 where: short stacking energy: -158.039 Base-Backbone interact. energy: -0.015 local terms energy: -138.445731 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -601.890770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.890770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.152696 (E_RNA) where: Base-Base interactions energy: -433.673 where: short stacking energy: -168.694 Base-Backbone interact. energy: -0.000 local terms energy: -168.479619 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -602.950864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.950864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.982112 (E_RNA) where: Base-Base interactions energy: -435.390 where: short stacking energy: -174.976 Base-Backbone interact. energy: -0.003 local terms energy: -167.588430 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -583.868068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.868068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.087855 (E_RNA) where: Base-Base interactions energy: -436.501 where: short stacking energy: -170.951 Base-Backbone interact. energy: -0.001 local terms energy: -147.585210 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -582.332435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.332435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.617975 (E_RNA) where: Base-Base interactions energy: -425.887 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.004 local terms energy: -156.727065 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -576.137920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.137920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.496556 (E_RNA) where: Base-Base interactions energy: -434.561 where: short stacking energy: -171.646 Base-Backbone interact. energy: -0.000 local terms energy: -141.934828 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -519.125195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.125195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.838486 (E_RNA) where: Base-Base interactions energy: -381.755 where: short stacking energy: -145.244 Base-Backbone interact. energy: 0.668 local terms energy: -139.751897 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 1.713 (S_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: 306 Temperature: 1.200000 Total energy: -573.407980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.407980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.729185 (E_RNA) where: Base-Base interactions energy: -429.430 where: short stacking energy: -166.579 Base-Backbone interact. energy: -0.578 local terms energy: -143.721199 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -541.544889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.544889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.931773 (E_RNA) where: Base-Base interactions energy: -404.244 where: short stacking energy: -154.140 Base-Backbone interact. energy: -0.001 local terms energy: -137.686610 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -45.769 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -543.749913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.749913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.295886 (E_RNA) where: Base-Base interactions energy: -399.824 where: short stacking energy: -150.134 Base-Backbone interact. energy: -0.006 local terms energy: -144.465943 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -542.725301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.725301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.118828 (E_RNA) where: Base-Base interactions energy: -391.369 where: short stacking energy: -150.954 Base-Backbone interact. energy: -0.366 local terms energy: -152.383559 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -613.256396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.256396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.326624 (E_RNA) where: Base-Base interactions energy: -443.205 where: short stacking energy: -169.913 Base-Backbone interact. energy: -0.001 local terms energy: -170.120367 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -52.168 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: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -589.025761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.025761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.343871 (E_RNA) where: Base-Base interactions energy: -421.727 where: short stacking energy: -165.507 Base-Backbone interact. energy: -0.003 local terms energy: -167.612925 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -591.253288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.253288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.420653 (E_RNA) where: Base-Base interactions energy: -436.332 where: short stacking energy: -169.809 Base-Backbone interact. energy: -0.368 local terms energy: -154.720250 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -577.713829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.713829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.839038 (E_RNA) where: Base-Base interactions energy: -425.176 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.042 local terms energy: -152.621492 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -575.330953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.330953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.572915 (E_RNA) where: Base-Base interactions energy: -425.726 where: short stacking energy: -162.444 Base-Backbone interact. energy: -0.001 local terms energy: -149.845257 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -578.895702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.895702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.077249 (E_RNA) where: Base-Base interactions energy: -425.408 where: short stacking energy: -165.042 Base-Backbone interact. energy: -0.042 local terms energy: -153.627851 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -51.455 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: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -511.352107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.352107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.497490 (E_RNA) where: Base-Base interactions energy: -376.394 where: short stacking energy: -133.554 Base-Backbone interact. energy: 1.520 local terms energy: -138.623524 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -39.305 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: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -560.851623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.851623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.106170 (E_RNA) where: Base-Base interactions energy: -418.211 where: short stacking energy: -157.073 Base-Backbone interact. energy: -0.126 local terms energy: -143.543659 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -542.538018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.538018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.038534 (E_RNA) where: Base-Base interactions energy: -400.653 where: short stacking energy: -152.422 Base-Backbone interact. energy: -0.001 local terms energy: -142.384294 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -48.743 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: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -539.200668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.200668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.635019 (E_RNA) where: Base-Base interactions energy: -391.388 where: short stacking energy: -146.537 Base-Backbone interact. energy: -0.007 local terms energy: -148.240797 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -45.389 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: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -601.710871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.710871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.807580 (E_RNA) where: Base-Base interactions energy: -444.438 where: short stacking energy: -171.224 Base-Backbone interact. energy: -0.198 local terms energy: -157.172200 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -51.842 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: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -594.597223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.597223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.722573 (E_RNA) where: Base-Base interactions energy: -433.461 where: short stacking energy: -167.279 Base-Backbone interact. energy: -0.003 local terms energy: -161.259046 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -586.207691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.207691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.653832 (E_RNA) where: Base-Base interactions energy: -417.675 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.000 local terms energy: -168.978401 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -591.667368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.667368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.807916 (E_RNA) where: Base-Base interactions energy: -432.457 where: short stacking energy: -169.508 Base-Backbone interact. energy: -0.003 local terms energy: -159.496875 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -581.531665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.531665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.863959 (E_RNA) where: Base-Base interactions energy: -424.017 where: short stacking energy: -166.141 Base-Backbone interact. energy: -0.003 local terms energy: -157.843893 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -563.678462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.678462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.094923 (E_RNA) where: Base-Base interactions energy: -419.447 where: short stacking energy: -165.132 Base-Backbone interact. energy: 0.084 local terms energy: -144.731786 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -48.073 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: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -557.388195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.388195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.983662 (E_RNA) where: Base-Base interactions energy: -416.576 where: short stacking energy: -158.279 Base-Backbone interact. energy: -0.005 local terms energy: -143.623916 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.222 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -515.204759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.204759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.263348 (E_RNA) where: Base-Base interactions energy: -383.067 where: short stacking energy: -141.800 Base-Backbone interact. energy: -0.019 local terms energy: -133.176542 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -40.761 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -555.900939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.900939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.964684 (E_RNA) where: Base-Base interactions energy: -412.363 where: short stacking energy: -153.988 Base-Backbone interact. energy: -0.000 local terms energy: -143.601446 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -49.090 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: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -521.554480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.554480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.198726 (E_RNA) where: Base-Base interactions energy: -387.504 where: short stacking energy: -145.559 Base-Backbone interact. energy: -0.003 local terms energy: -135.691823 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -45.152 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -602.710739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.710739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.807373 (E_RNA) where: Base-Base interactions energy: -439.082 where: short stacking energy: -169.495 Base-Backbone interact. energy: -0.001 local terms energy: -163.724897 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -51.241 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: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -594.648209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.648209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.839253 (E_RNA) where: Base-Base interactions energy: -438.222 where: short stacking energy: -169.056 Base-Backbone interact. energy: -0.001 local terms energy: -156.615980 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -50.741 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: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -592.768188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.768188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.958000 (E_RNA) where: Base-Base interactions energy: -435.988 where: short stacking energy: -167.572 Base-Backbone interact. energy: -0.123 local terms energy: -156.846892 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -578.633855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.633855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.793374 (E_RNA) where: Base-Base interactions energy: -426.153 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.000 local terms energy: -152.640368 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -576.760480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.760480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.141482 (E_RNA) where: Base-Base interactions energy: -412.841 where: short stacking energy: -159.119 Base-Backbone interact. energy: -0.123 local terms energy: -164.177507 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -565.246739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.246739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.915567 (E_RNA) where: Base-Base interactions energy: -419.920 where: short stacking energy: -165.987 Base-Backbone interact. energy: -0.246 local terms energy: -146.573724 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -564.658470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.658470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.296002 (E_RNA) where: Base-Base interactions energy: -414.246 where: short stacking energy: -158.527 Base-Backbone interact. energy: -0.007 local terms energy: -151.042561 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -47.047 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: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -549.016655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.016655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.538629 (E_RNA) where: Base-Base interactions energy: -408.802 where: short stacking energy: -152.347 Base-Backbone interact. energy: -0.001 local terms energy: -140.735007 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -46.806 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: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -491.605665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.605665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.853320 (E_RNA) where: Base-Base interactions energy: -362.611 where: short stacking energy: -131.722 Base-Backbone interact. energy: 0.365 local terms energy: -130.607378 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -546.280501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.280501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.207575 (E_RNA) where: Base-Base interactions energy: -408.768 where: short stacking energy: -157.822 Base-Backbone interact. energy: -0.012 local terms energy: -138.427493 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -47.220 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: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -599.862953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.862953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.933567 (E_RNA) where: Base-Base interactions energy: -441.547 where: short stacking energy: -170.968 Base-Backbone interact. energy: -0.007 local terms energy: -158.379221 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -48.695 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: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -590.066143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.066143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.160729 (E_RNA) where: Base-Base interactions energy: -435.188 where: short stacking energy: -164.958 Base-Backbone interact. energy: -0.292 local terms energy: -154.680294 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -48.883 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: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -598.114982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.114982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.381443 (E_RNA) where: Base-Base interactions energy: -434.030 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.001 local terms energy: -164.350064 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -49.444 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: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -585.620742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.620742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.801251 (E_RNA) where: Base-Base interactions energy: -420.521 where: short stacking energy: -163.394 Base-Backbone interact. energy: -0.000 local terms energy: -165.279684 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -52.037 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -574.838337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.838337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.086227 (E_RNA) where: Base-Base interactions energy: -421.664 where: short stacking energy: -158.320 Base-Backbone interact. energy: -0.009 local terms energy: -153.413203 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -571.041653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.041653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.412930 (E_RNA) where: Base-Base interactions energy: -421.643 where: short stacking energy: -161.010 Base-Backbone interact. energy: -0.001 local terms energy: -149.769163 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -569.648028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.648028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.982279 (E_RNA) where: Base-Base interactions energy: -422.030 where: short stacking energy: -161.473 Base-Backbone interact. energy: -0.168 local terms energy: -151.184191 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.400 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -541.849833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.849833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.921945 (E_RNA) where: Base-Base interactions energy: -400.674 where: short stacking energy: -151.545 Base-Backbone interact. energy: -0.819 local terms energy: -141.429574 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -531.039822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.039822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.370070 (E_RNA) where: Base-Base interactions energy: -405.697 where: short stacking energy: -153.436 Base-Backbone interact. energy: -0.048 local terms energy: -125.625383 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -492.263105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.263105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.628014 (E_RNA) where: Base-Base interactions energy: -367.701 where: short stacking energy: -137.068 Base-Backbone interact. energy: -0.014 local terms energy: -125.912612 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -600.342707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.342707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.513107 (E_RNA) where: Base-Base interactions energy: -433.164 where: short stacking energy: -169.198 Base-Backbone interact. energy: -0.002 local terms energy: -167.346708 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -50.041 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: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -593.065206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.065206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.410251 (E_RNA) where: Base-Base interactions energy: -434.630 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.714 local terms energy: -158.066170 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -49.565 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: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -583.548236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.548236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.012593 (E_RNA) where: Base-Base interactions energy: -427.005 where: short stacking energy: -166.453 Base-Backbone interact. energy: -0.041 local terms energy: -157.111236 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.464 (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: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -587.570316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.570316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.770185 (E_RNA) where: Base-Base interactions energy: -430.340 where: short stacking energy: -168.259 Base-Backbone interact. energy: -0.001 local terms energy: -157.429250 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -48.788 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: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -580.869779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.869779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.258615 (E_RNA) where: Base-Base interactions energy: -418.572 where: short stacking energy: -157.093 Base-Backbone interact. energy: 0.982 local terms energy: -163.668686 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -569.236626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.236626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.773490 (E_RNA) where: Base-Base interactions energy: -424.047 where: short stacking energy: -163.134 Base-Backbone interact. energy: -0.015 local terms energy: -148.797089 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -52.543 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.086 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -569.583283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.583283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.863497 (E_RNA) where: Base-Base interactions energy: -413.948 where: short stacking energy: -159.208 Base-Backbone interact. energy: -0.001 local terms energy: -156.935004 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -559.989582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.989582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.336618 (E_RNA) where: Base-Base interactions energy: -416.702 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.003 local terms energy: -143.632329 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -47.175 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: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -543.219663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.219663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.927922 (E_RNA) where: Base-Base interactions energy: -406.925 where: short stacking energy: -152.040 Base-Backbone interact. energy: -0.004 local terms energy: -136.999644 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -479.015096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.015096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.742914 (E_RNA) where: Base-Base interactions energy: -358.841 where: short stacking energy: -135.122 Base-Backbone interact. energy: 2.261 local terms energy: -129.162517 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: 6.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -607.519260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.519260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.579786 (E_RNA) where: Base-Base interactions energy: -439.175 where: short stacking energy: -170.737 Base-Backbone interact. energy: -0.043 local terms energy: -168.361415 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -596.364205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.364205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.636615 (E_RNA) where: Base-Base interactions energy: -441.902 where: short stacking energy: -173.333 Base-Backbone interact. energy: -0.018 local terms energy: -154.716989 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -595.054463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.054463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.213142 (E_RNA) where: Base-Base interactions energy: -429.357 where: short stacking energy: -166.452 Base-Backbone interact. energy: -0.165 local terms energy: -165.691536 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -52.353 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -580.467923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.467923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.608001 (E_RNA) where: Base-Base interactions energy: -433.950 where: short stacking energy: -168.471 Base-Backbone interact. energy: -0.002 local terms energy: -146.655640 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -584.484670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.484670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.991448 (E_RNA) where: Base-Base interactions energy: -425.789 where: short stacking energy: -164.709 Base-Backbone interact. energy: -0.000 local terms energy: -159.202496 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -572.792985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.792985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.135783 (E_RNA) where: Base-Base interactions energy: -424.165 where: short stacking energy: -168.609 Base-Backbone interact. energy: -0.003 local terms energy: -148.967763 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -576.316629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.316629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.738886 (E_RNA) where: Base-Base interactions energy: -419.240 where: short stacking energy: -159.724 Base-Backbone interact. energy: -0.002 local terms energy: -157.496707 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -49.396 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: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -549.928757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.928757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.522734 (E_RNA) where: Base-Base interactions energy: -412.117 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.124 local terms energy: -138.282071 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -48.591 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: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -557.368784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.368784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.238429 (E_RNA) where: Base-Base interactions energy: -415.038 where: short stacking energy: -155.282 Base-Backbone interact. energy: -0.050 local terms energy: -143.150779 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -49.436 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: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -542.405812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.405812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.910397 (E_RNA) where: Base-Base interactions energy: -399.864 where: short stacking energy: -153.716 Base-Backbone interact. energy: -0.042 local terms energy: -143.345316 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -608.162835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.162835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.524800 (E_RNA) where: Base-Base interactions energy: -443.002 where: short stacking energy: -174.149 Base-Backbone interact. energy: -0.002 local terms energy: -165.520899 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -50.567 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: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -597.148336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.148336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.274889 (E_RNA) where: Base-Base interactions energy: -434.512 where: short stacking energy: -167.807 Base-Backbone interact. energy: -0.001 local terms energy: -162.762427 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -52.669 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -598.707745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.707745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.825599 (E_RNA) where: Base-Base interactions energy: -434.790 where: short stacking energy: -171.399 Base-Backbone interact. energy: -0.000 local terms energy: -164.034969 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -49.036 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: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -588.478826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.478826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.551189 (E_RNA) where: Base-Base interactions energy: -434.426 where: short stacking energy: -163.090 Base-Backbone interact. energy: -0.007 local terms energy: -154.773907 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -579.781261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.781261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.040407 (E_RNA) where: Base-Base interactions energy: -427.706 where: short stacking energy: -164.520 Base-Backbone interact. energy: -0.002 local terms energy: -152.756999 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -579.709924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.709924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.865844 (E_RNA) where: Base-Base interactions energy: -419.517 where: short stacking energy: -160.238 Base-Backbone interact. energy: -0.001 local terms energy: -160.347993 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -564.004626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.004626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.437672 (E_RNA) where: Base-Base interactions energy: -415.131 where: short stacking energy: -160.362 Base-Backbone interact. energy: -0.001 local terms energy: -151.404894 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.099 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -551.945836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.945836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.334710 (E_RNA) where: Base-Base interactions energy: -412.469 where: short stacking energy: -159.994 Base-Backbone interact. energy: -0.001 local terms energy: -139.864478 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -50.366 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: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -550.834952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.834952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.235368 (E_RNA) where: Base-Base interactions energy: -399.160 where: short stacking energy: -154.351 Base-Backbone interact. energy: -0.004 local terms energy: -152.845932 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -534.481975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.481975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.055206 (E_RNA) where: Base-Base interactions energy: -392.970 where: short stacking energy: -147.373 Base-Backbone interact. energy: -0.003 local terms energy: -147.082056 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -608.208106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.208106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.315223 (E_RNA) where: Base-Base interactions energy: -443.095 where: short stacking energy: -172.549 Base-Backbone interact. energy: -0.000 local terms energy: -165.220315 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -51.474 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: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -598.591922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.591922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.156586 (E_RNA) where: Base-Base interactions energy: -430.321 where: short stacking energy: -168.658 Base-Backbone interact. energy: -0.002 local terms energy: -168.833852 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -50.531 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: 314 Temperature: 1.000000 Total energy: -591.846466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.846466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.972774 (E_RNA) where: Base-Base interactions energy: -432.800 where: short stacking energy: -164.559 Base-Backbone interact. energy: -0.001 local terms energy: -159.198361 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -581.016046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.016046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.191615 (E_RNA) where: Base-Base interactions energy: -423.513 where: short stacking energy: -165.963 Base-Backbone interact. energy: -0.001 local terms energy: -157.677848 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -578.944700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.944700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.246712 (E_RNA) where: Base-Base interactions energy: -417.542 where: short stacking energy: -156.017 Base-Backbone interact. energy: -0.002 local terms energy: -162.450362 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -575.088947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.088947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.319851 (E_RNA) where: Base-Base interactions energy: -421.981 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.001 local terms energy: -153.337823 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -559.756149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.756149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.020686 (E_RNA) where: Base-Base interactions energy: -406.171 where: short stacking energy: -151.754 Base-Backbone interact. energy: -0.001 local terms energy: -153.849173 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -571.032367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.032367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.351296 (E_RNA) where: Base-Base interactions energy: -425.372 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.003 local terms energy: -145.976290 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -549.262680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.262680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.738420 (E_RNA) where: Base-Base interactions energy: -400.387 where: short stacking energy: -154.975 Base-Backbone interact. energy: -0.001 local terms energy: -149.350857 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -538.410697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.410697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.519630 (E_RNA) where: Base-Base interactions energy: -396.450 where: short stacking energy: -148.293 Base-Backbone interact. energy: -0.006 local terms energy: -142.063663 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -49.086 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: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -600.798936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.798936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.024598 (E_RNA) where: Base-Base interactions energy: -437.762 where: short stacking energy: -169.401 Base-Backbone interact. energy: -0.000 local terms energy: -163.262509 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -48.170 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: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -600.861683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.861683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.113688 (E_RNA) where: Base-Base interactions energy: -442.935 where: short stacking energy: -169.725 Base-Backbone interact. energy: -0.002 local terms energy: -158.177089 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -588.636675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.636675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.144589 (E_RNA) where: Base-Base interactions energy: -434.733 where: short stacking energy: -167.387 Base-Backbone interact. energy: -0.000 local terms energy: -154.411342 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -589.375793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.375793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.552657 (E_RNA) where: Base-Base interactions energy: -429.628 where: short stacking energy: -167.828 Base-Backbone interact. energy: -0.001 local terms energy: -159.923021 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -584.725012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.725012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.727668 (E_RNA) where: Base-Base interactions energy: -429.513 where: short stacking energy: -160.740 Base-Backbone interact. energy: -0.001 local terms energy: -155.539285 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -562.640316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.640316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.766134 (E_RNA) where: Base-Base interactions energy: -421.217 where: short stacking energy: -163.245 Base-Backbone interact. energy: -0.002 local terms energy: -141.547565 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -567.770693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.770693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.040065 (E_RNA) where: Base-Base interactions energy: -407.465 where: short stacking energy: -160.479 Base-Backbone interact. energy: 0.324 local terms energy: -160.899415 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -51.972 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: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -550.666488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.666488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.960855 (E_RNA) where: Base-Base interactions energy: -410.341 where: short stacking energy: -160.054 Base-Backbone interact. energy: -0.003 local terms energy: -142.157475 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -563.464665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.464665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.585140 (E_RNA) where: Base-Base interactions energy: -412.034 where: short stacking energy: -157.101 Base-Backbone interact. energy: -0.125 local terms energy: -153.967955 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.543 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -538.166081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.166081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.495328 (E_RNA) where: Base-Base interactions energy: -405.407 where: short stacking energy: -150.274 Base-Backbone interact. energy: -0.011 local terms energy: -134.268551 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -610.231178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.231178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.602032 (E_RNA) where: Base-Base interactions energy: -441.020 where: short stacking energy: -175.048 Base-Backbone interact. energy: -0.239 local terms energy: -169.343639 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -589.302178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.302178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.632154 (E_RNA) where: Base-Base interactions energy: -431.800 where: short stacking energy: -167.496 Base-Backbone interact. energy: -0.005 local terms energy: -157.827782 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -596.030822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.030822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.498315 (E_RNA) where: Base-Base interactions energy: -431.690 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.731 local terms energy: -164.130925 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -52.369 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -585.507445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.507445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.679329 (E_RNA) where: Base-Base interactions energy: -435.355 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.001 local terms energy: -150.323468 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -49.898 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: 316 Temperature: 1.100000 Total energy: -584.724694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.724694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.849059 (E_RNA) where: Base-Base interactions energy: -442.028 where: short stacking energy: -171.024 Base-Backbone interact. energy: -0.001 local terms energy: -142.862974 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -549.666929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.666929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.358888 (E_RNA) where: Base-Base interactions energy: -407.316 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.158 local terms energy: -142.885046 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -557.604195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.604195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.146438 (E_RNA) where: Base-Base interactions energy: -412.752 where: short stacking energy: -155.100 Base-Backbone interact. energy: -0.124 local terms energy: -146.195400 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -549.102487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.102487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.811851 (E_RNA) where: Base-Base interactions energy: -404.361 where: short stacking energy: -155.732 Base-Backbone interact. energy: -0.100 local terms energy: -146.350794 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: 1.709 (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: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -548.372687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.372687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.875176 (E_RNA) where: Base-Base interactions energy: -409.713 where: short stacking energy: -148.970 Base-Backbone interact. energy: -0.017 local terms energy: -139.146008 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -545.535727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.535727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.195040 (E_RNA) where: Base-Base interactions energy: -408.002 where: short stacking energy: -154.525 Base-Backbone interact. energy: -0.788 local terms energy: -137.405340 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -47.594 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: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -609.924811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.924811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.144547 (E_RNA) where: Base-Base interactions energy: -438.740 where: short stacking energy: -172.026 Base-Backbone interact. energy: -0.320 local terms energy: -171.083761 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -52.300 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -606.936329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.936329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.222107 (E_RNA) where: Base-Base interactions energy: -439.548 where: short stacking energy: -171.833 Base-Backbone interact. energy: -0.239 local terms energy: -167.505249 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -596.317921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.317921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.317921 (E_RNA) where: Base-Base interactions energy: -443.731 where: short stacking energy: -171.823 Base-Backbone interact. energy: -0.001 local terms energy: -152.586519 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -585.831446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.831446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.350155 (E_RNA) where: Base-Base interactions energy: -426.425 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.001 local terms energy: -159.924626 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -573.449820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.449820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.807012 (E_RNA) where: Base-Base interactions energy: -422.552 where: short stacking energy: -163.680 Base-Backbone interact. energy: -0.000 local terms energy: -151.920173 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -573.003197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.003197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.414269 (E_RNA) where: Base-Base interactions energy: -421.955 where: short stacking energy: -162.080 Base-Backbone interact. energy: -0.010 local terms energy: -151.448923 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -552.337588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.337588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.511728 (E_RNA) where: Base-Base interactions energy: -418.788 where: short stacking energy: -162.169 Base-Backbone interact. energy: -0.043 local terms energy: -133.681129 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -47.548 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: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -539.680870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.680870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.800697 (E_RNA) where: Base-Base interactions energy: -408.674 where: short stacking energy: -154.017 Base-Backbone interact. energy: -0.002 local terms energy: -131.124838 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -45.091 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -535.797835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.797835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.081296 (E_RNA) where: Base-Base interactions energy: -397.374 where: short stacking energy: -152.037 Base-Backbone interact. energy: -0.280 local terms energy: -138.427351 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -50.776 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: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -534.386400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.386400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.723837 (E_RNA) where: Base-Base interactions energy: -405.763 where: short stacking energy: -153.437 Base-Backbone interact. energy: -0.043 local terms energy: -128.918572 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -610.177205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.177205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.433612 (E_RNA) where: Base-Base interactions energy: -436.755 where: short stacking energy: -169.195 Base-Backbone interact. energy: -0.000 local terms energy: -173.678589 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -51.394 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: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -605.825366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.825366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.920457 (E_RNA) where: Base-Base interactions energy: -438.760 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.002 local terms energy: -167.158683 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -53.211 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -591.257356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.257356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.554705 (E_RNA) where: Base-Base interactions energy: -437.527 where: short stacking energy: -164.438 Base-Backbone interact. energy: -0.001 local terms energy: -155.507886 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -582.495301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.495301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.711499 (E_RNA) where: Base-Base interactions energy: -432.711 where: short stacking energy: -164.328 Base-Backbone interact. energy: -0.001 local terms energy: -149.999934 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -584.111406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.111406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.262629 (E_RNA) where: Base-Base interactions energy: -431.399 where: short stacking energy: -163.108 Base-Backbone interact. energy: 1.533 local terms energy: -154.397149 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -561.809800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.809800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.922217 (E_RNA) where: Base-Base interactions energy: -419.661 where: short stacking energy: -157.399 Base-Backbone interact. energy: -0.003 local terms energy: -142.258095 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -48.751 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: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -557.562798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.562798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.911499 (E_RNA) where: Base-Base interactions energy: -408.789 where: short stacking energy: -151.915 Base-Backbone interact. energy: 2.002 local terms energy: -151.124893 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -48.389 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: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -564.783008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.783008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.506282 (E_RNA) where: Base-Base interactions energy: -422.092 where: short stacking energy: -164.654 Base-Backbone interact. energy: -0.244 local terms energy: -143.170002 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -48.669 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: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -567.134618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.134618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.427297 (E_RNA) where: Base-Base interactions energy: -421.148 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.002 local terms energy: -146.277673 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -47.958 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: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -543.692876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.692876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.149190 (E_RNA) where: Base-Base interactions energy: -410.522 where: short stacking energy: -159.366 Base-Backbone interact. energy: -0.009 local terms energy: -133.618479 where: bonds (distance) C4'-P energy: -12.726 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -50.295 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: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -605.983208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.983208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.191990 (E_RNA) where: Base-Base interactions energy: -439.269 where: short stacking energy: -172.659 Base-Backbone interact. energy: -0.001 local terms energy: -167.955409 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -595.138292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.138292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.585718 (E_RNA) where: Base-Base interactions energy: -427.434 where: short stacking energy: -170.083 Base-Backbone interact. energy: -0.005 local terms energy: -168.634993 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -599.013053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.013053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.401623 (E_RNA) where: Base-Base interactions energy: -430.391 where: short stacking energy: -163.921 Base-Backbone interact. energy: -0.000 local terms energy: -169.010058 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -52.488 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -582.040988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.040988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.274504 (E_RNA) where: Base-Base interactions energy: -428.628 where: short stacking energy: -166.353 Base-Backbone interact. energy: -0.000 local terms energy: -153.646385 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -46.309 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: 319 Temperature: 1.100000 Total energy: -574.238160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.238160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.446668 (E_RNA) where: Base-Base interactions energy: -417.016 where: short stacking energy: -160.543 Base-Backbone interact. energy: -0.001 local terms energy: -157.429864 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -50.001 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: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -563.617261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.617261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.878666 (E_RNA) where: Base-Base interactions energy: -411.450 where: short stacking energy: -152.465 Base-Backbone interact. energy: -0.001 local terms energy: -152.427426 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -556.724988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.724988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.831251 (E_RNA) where: Base-Base interactions energy: -408.771 where: short stacking energy: -157.311 Base-Backbone interact. energy: -0.003 local terms energy: -148.056747 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -46.453 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: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -554.963485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.963485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.271612 (E_RNA) where: Base-Base interactions energy: -414.340 where: short stacking energy: -156.346 Base-Backbone interact. energy: -0.001 local terms energy: -140.930288 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -48.228 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: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -534.900261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.900261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.156217 (E_RNA) where: Base-Base interactions energy: -398.686 where: short stacking energy: -150.704 Base-Backbone interact. energy: -0.030 local terms energy: -136.440288 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -46.839 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: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -545.314975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.314975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.296279 (E_RNA) where: Base-Base interactions energy: -403.160 where: short stacking energy: -158.335 Base-Backbone interact. energy: -0.417 local terms energy: -142.719141 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -603.256224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.256224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.748832 (E_RNA) where: Base-Base interactions energy: -436.129 where: short stacking energy: -169.328 Base-Backbone interact. energy: -0.008 local terms energy: -167.844258 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -52.860 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -602.477491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.477491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.945606 (E_RNA) where: Base-Base interactions energy: -435.180 where: short stacking energy: -170.694 Base-Backbone interact. energy: -0.000 local terms energy: -167.764912 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -52.318 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -595.659879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.659879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.900415 (E_RNA) where: Base-Base interactions energy: -432.763 where: short stacking energy: -172.047 Base-Backbone interact. energy: -0.122 local terms energy: -163.015317 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -584.149560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.149560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.586671 (E_RNA) where: Base-Base interactions energy: -417.458 where: short stacking energy: -159.349 Base-Backbone interact. energy: -0.002 local terms energy: -167.126567 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -46.574 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: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -570.998032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.998032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.199174 (E_RNA) where: Base-Base interactions energy: -420.625 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.014 local terms energy: -150.559567 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -49.088 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: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -576.288851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.288851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.487404 (E_RNA) where: Base-Base interactions energy: -426.704 where: short stacking energy: -167.003 Base-Backbone interact. energy: -0.156 local terms energy: -149.626964 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -50.820 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: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -566.852533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.852533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.090303 (E_RNA) where: Base-Base interactions energy: -420.761 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.001 local terms energy: -146.328843 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -50.361 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: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -544.961330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.961330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.186097 (E_RNA) where: Base-Base interactions energy: -407.324 where: short stacking energy: -157.907 Base-Backbone interact. energy: -0.026 local terms energy: -137.835244 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -46.409 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -555.068362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.068362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.056744 (E_RNA) where: Base-Base interactions energy: -399.912 where: short stacking energy: -156.098 Base-Backbone interact. energy: -0.041 local terms energy: -157.098153 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -544.407204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.407204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.752947 (E_RNA) where: Base-Base interactions energy: -411.085 where: short stacking energy: -159.651 Base-Backbone interact. energy: -0.166 local terms energy: -133.501809 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -50.270 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: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -611.955441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.955441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.067290 (E_RNA) where: Base-Base interactions energy: -444.825 where: short stacking energy: -171.232 Base-Backbone interact. energy: -0.001 local terms energy: -169.452237 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.211 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -598.912014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.912014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.204756 (E_RNA) where: Base-Base interactions energy: -431.112 where: short stacking energy: -167.787 Base-Backbone interact. energy: -0.014 local terms energy: -168.078191 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -52.474 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: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -594.122078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.122078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.460641 (E_RNA) where: Base-Base interactions energy: -436.424 where: short stacking energy: -170.299 Base-Backbone interact. energy: -0.003 local terms energy: -158.033779 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -570.834380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.834380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.083264 (E_RNA) where: Base-Base interactions energy: -425.413 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.002 local terms energy: -145.668088 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -46.007 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: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -565.628955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.628955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.997561 (E_RNA) where: Base-Base interactions energy: -423.665 where: short stacking energy: -163.427 Base-Backbone interact. energy: -0.240 local terms energy: -142.093394 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -574.529458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.529458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.010854 (E_RNA) where: Base-Base interactions energy: -421.271 where: short stacking energy: -167.297 Base-Backbone interact. energy: -0.001 local terms energy: -153.739094 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -558.720384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.720384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.981182 (E_RNA) where: Base-Base interactions energy: -412.324 where: short stacking energy: -155.242 Base-Backbone interact. energy: -0.002 local terms energy: -146.655175 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -49.424 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: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -568.389832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.389832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.795634 (E_RNA) where: Base-Base interactions energy: -416.833 where: short stacking energy: -160.664 Base-Backbone interact. energy: -0.175 local terms energy: -151.788022 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -48.430 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: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -541.903200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.903200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.130376 (E_RNA) where: Base-Base interactions energy: -406.669 where: short stacking energy: -153.414 Base-Backbone interact. energy: -0.013 local terms energy: -135.448199 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -546.891319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.891319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.413228 (E_RNA) where: Base-Base interactions energy: -390.634 where: short stacking energy: -148.988 Base-Backbone interact. energy: -0.575 local terms energy: -156.204684 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -48.949 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: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -602.162809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.162809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.542875 (E_RNA) where: Base-Base interactions energy: -440.485 where: short stacking energy: -169.784 Base-Backbone interact. energy: -0.001 local terms energy: -162.056502 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -604.410856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.410856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.498659 (E_RNA) where: Base-Base interactions energy: -449.397 where: short stacking energy: -171.724 Base-Backbone interact. energy: -0.000 local terms energy: -155.199894 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: 0.088 (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: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -590.212008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.212008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.320337 (E_RNA) where: Base-Base interactions energy: -438.925 where: short stacking energy: -174.033 Base-Backbone interact. energy: -0.001 local terms energy: -151.394698 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -49.583 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: 322 Temperature: 1.050000 Total energy: -589.651117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.651117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.115055 (E_RNA) where: Base-Base interactions energy: -427.015 where: short stacking energy: -169.191 Base-Backbone interact. energy: -0.002 local terms energy: -163.098055 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -570.328493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.328493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.677037 (E_RNA) where: Base-Base interactions energy: -426.589 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.001 local terms energy: -144.086954 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -49.432 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: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -568.630696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.630696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.851149 (E_RNA) where: Base-Base interactions energy: -422.734 where: short stacking energy: -163.162 Base-Backbone interact. energy: -0.000 local terms energy: -146.117085 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -50.699 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: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -568.381124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.381124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.758832 (E_RNA) where: Base-Base interactions energy: -416.872 where: short stacking energy: -163.532 Base-Backbone interact. energy: -0.294 local terms energy: -151.592909 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -49.483 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: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -554.379438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.379438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.704904 (E_RNA) where: Base-Base interactions energy: -409.040 where: short stacking energy: -151.852 Base-Backbone interact. energy: -0.005 local terms energy: -145.659643 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -45.001 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: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -542.112328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.112328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.726212 (E_RNA) where: Base-Base interactions energy: -398.621 where: short stacking energy: -146.786 Base-Backbone interact. energy: -0.003 local terms energy: -144.102733 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -537.571220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.571220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.903618 (E_RNA) where: Base-Base interactions energy: -396.449 where: short stacking energy: -153.161 Base-Backbone interact. energy: -0.593 local terms energy: -140.862108 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -48.013 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: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -603.221049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.221049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.408354 (E_RNA) where: Base-Base interactions energy: -441.361 where: short stacking energy: -166.226 Base-Backbone interact. energy: -0.035 local terms energy: -162.012022 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -604.232239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.232239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.396362 (E_RNA) where: Base-Base interactions energy: -442.701 where: short stacking energy: -171.114 Base-Backbone interact. energy: -0.003 local terms energy: -161.693141 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -593.976226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.976226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.107583 (E_RNA) where: Base-Base interactions energy: -433.493 where: short stacking energy: -161.937 Base-Backbone interact. energy: -0.011 local terms energy: -160.878519 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.131 (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: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -581.456198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.456198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.002583 (E_RNA) where: Base-Base interactions energy: -424.599 where: short stacking energy: -166.430 Base-Backbone interact. energy: -0.279 local terms energy: -157.124645 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -48.779 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: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -578.662477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.662477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.988562 (E_RNA) where: Base-Base interactions energy: -423.134 where: short stacking energy: -165.708 Base-Backbone interact. energy: -0.002 local terms energy: -155.852991 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -48.701 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: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -577.510598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.510598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.772675 (E_RNA) where: Base-Base interactions energy: -421.180 where: short stacking energy: -160.054 Base-Backbone interact. energy: -0.045 local terms energy: -156.548304 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -565.269700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.269700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.576416 (E_RNA) where: Base-Base interactions energy: -414.231 where: short stacking energy: -157.721 Base-Backbone interact. energy: -0.368 local terms energy: -150.977363 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -49.495 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: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -538.644327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.644327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.102453 (E_RNA) where: Base-Base interactions energy: -403.819 where: short stacking energy: -154.499 Base-Backbone interact. energy: -0.017 local terms energy: -135.266737 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -44.287 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -542.947519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.947519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.812583 (E_RNA) where: Base-Base interactions energy: -403.486 where: short stacking energy: -157.222 Base-Backbone interact. energy: -0.042 local terms energy: -140.285205 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -538.553099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.553099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.870693 (E_RNA) where: Base-Base interactions energy: -398.513 where: short stacking energy: -149.810 Base-Backbone interact. energy: -0.656 local terms energy: -141.701857 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -604.721037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.721037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.137759 (E_RNA) where: Base-Base interactions energy: -441.632 where: short stacking energy: -174.332 Base-Backbone interact. energy: -0.005 local terms energy: -163.581503 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -595.026717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.026717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.274280 (E_RNA) where: Base-Base interactions energy: -434.147 where: short stacking energy: -161.624 Base-Backbone interact. energy: -0.001 local terms energy: -161.126027 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -51.190 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: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -584.752577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.752577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.863628 (E_RNA) where: Base-Base interactions energy: -422.415 where: short stacking energy: -159.789 Base-Backbone interact. energy: -0.124 local terms energy: -162.325254 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -589.506382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.506382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.639661 (E_RNA) where: Base-Base interactions energy: -428.288 where: short stacking energy: -167.372 Base-Backbone interact. energy: -0.020 local terms energy: -161.400463 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -575.753969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.753969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.295714 (E_RNA) where: Base-Base interactions energy: -422.403 where: short stacking energy: -160.062 Base-Backbone interact. energy: -0.158 local terms energy: -154.250625 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -576.193980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.193980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.448699 (E_RNA) where: Base-Base interactions energy: -422.048 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.000 local terms energy: -154.400176 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -49.729 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: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -556.184705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.184705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.736454 (E_RNA) where: Base-Base interactions energy: -407.071 where: short stacking energy: -157.694 Base-Backbone interact. energy: -0.001 local terms energy: -149.664334 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -48.402 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: 324 Temperature: 1.250000 Total energy: -551.813141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.813141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.080899 (E_RNA) where: Base-Base interactions energy: -413.747 where: short stacking energy: -158.515 Base-Backbone interact. energy: -0.004 local terms energy: -138.329887 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -552.110351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.110351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.451764 (E_RNA) where: Base-Base interactions energy: -411.555 where: short stacking energy: -155.268 Base-Backbone interact. energy: -0.002 local terms energy: -140.895060 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -541.295289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.295289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.755801 (E_RNA) where: Base-Base interactions energy: -398.592 where: short stacking energy: -156.472 Base-Backbone interact. energy: -0.002 local terms energy: -143.161693 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -610.021375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.021375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.205056 (E_RNA) where: Base-Base interactions energy: -440.994 where: short stacking energy: -177.134 Base-Backbone interact. energy: -0.001 local terms energy: -169.209783 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -50.186 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: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -592.000318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.000318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.801256 (E_RNA) where: Base-Base interactions energy: -437.196 where: short stacking energy: -170.513 Base-Backbone interact. energy: -0.001 local terms energy: -155.604669 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -51.836 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -599.361790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.361790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.561079 (E_RNA) where: Base-Base interactions energy: -437.079 where: short stacking energy: -169.787 Base-Backbone interact. energy: -0.002 local terms energy: -162.479244 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -582.309950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.309950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.748028 (E_RNA) where: Base-Base interactions energy: -428.420 where: short stacking energy: -165.650 Base-Backbone interact. energy: -0.001 local terms energy: -154.327554 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -22.600 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: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -587.240023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.240023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.378545 (E_RNA) where: Base-Base interactions energy: -428.021 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.003 local terms energy: -159.354098 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -570.324484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.324484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.783822 (E_RNA) where: Base-Base interactions energy: -415.786 where: short stacking energy: -156.259 Base-Backbone interact. energy: -0.000 local terms energy: -154.997857 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -569.330549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.330549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.632326 (E_RNA) where: Base-Base interactions energy: -409.150 where: short stacking energy: -154.063 Base-Backbone interact. energy: -0.002 local terms energy: -160.480166 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -559.860014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.860014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.226984 (E_RNA) where: Base-Base interactions energy: -415.939 where: short stacking energy: -161.603 Base-Backbone interact. energy: -0.001 local terms energy: -145.388348 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -541.782916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.782916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.034053 (E_RNA) where: Base-Base interactions energy: -412.086 where: short stacking energy: -159.479 Base-Backbone interact. energy: 0.148 local terms energy: -130.095574 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -49.378 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: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -531.928832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.928832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.096252 (E_RNA) where: Base-Base interactions energy: -394.500 where: short stacking energy: -152.747 Base-Backbone interact. energy: -0.004 local terms energy: -138.592520 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -43.043 Dist. restrs. and SS energy: 1.167 (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: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -604.276241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.276241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.289439 (E_RNA) where: Base-Base interactions energy: -435.340 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.244 local terms energy: -168.704727 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -596.281358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.281358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.388722 (E_RNA) where: Base-Base interactions energy: -438.761 where: short stacking energy: -168.624 Base-Backbone interact. energy: -0.000 local terms energy: -157.627159 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -585.535141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.535141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.775601 (E_RNA) where: Base-Base interactions energy: -433.486 where: short stacking energy: -166.983 Base-Backbone interact. energy: -0.007 local terms energy: -152.282351 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -48.758 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: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -584.085026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.085026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.220143 (E_RNA) where: Base-Base interactions energy: -435.867 where: short stacking energy: -170.114 Base-Backbone interact. energy: -0.001 local terms energy: -148.351687 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -571.227829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.227829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.681614 (E_RNA) where: Base-Base interactions energy: -423.908 where: short stacking energy: -162.410 Base-Backbone interact. energy: -0.003 local terms energy: -147.771178 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -48.114 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: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -567.342256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.342256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.680490 (E_RNA) where: Base-Base interactions energy: -414.929 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.021 local terms energy: -154.528722 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -573.334746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.334746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.469578 (E_RNA) where: Base-Base interactions energy: -419.441 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.001 local terms energy: -154.028333 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -555.064096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.064096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.282748 (E_RNA) where: Base-Base interactions energy: -415.812 where: short stacking energy: -159.394 Base-Backbone interact. energy: -0.160 local terms energy: -140.421086 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -551.487311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.487311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.178809 (E_RNA) where: Base-Base interactions energy: -406.144 where: short stacking energy: -160.379 Base-Backbone interact. energy: -0.019 local terms energy: -146.015785 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -49.292 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: 326 Temperature: 1.350000 Total energy: -536.827892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.827892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.413448 (E_RNA) where: Base-Base interactions energy: -415.820 where: short stacking energy: -158.162 Base-Backbone interact. energy: -0.002 local terms energy: -121.591683 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -49.000 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: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -612.011039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.011039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.070432 (E_RNA) where: Base-Base interactions energy: -442.202 where: short stacking energy: -173.086 Base-Backbone interact. energy: -0.000 local terms energy: -169.867843 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -52.767 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -590.741091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.741091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.020260 (E_RNA) where: Base-Base interactions energy: -440.177 where: short stacking energy: -166.754 Base-Backbone interact. energy: -0.002 local terms energy: -150.840975 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -579.880477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.880477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.150188 (E_RNA) where: Base-Base interactions energy: -428.195 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.631 local terms energy: -151.324578 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -588.301261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.301261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.724881 (E_RNA) where: Base-Base interactions energy: -432.538 where: short stacking energy: -165.858 Base-Backbone interact. energy: -0.001 local terms energy: -156.185911 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -570.004050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.004050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.927977 (E_RNA) where: Base-Base interactions energy: -421.074 where: short stacking energy: -161.361 Base-Backbone interact. energy: -0.240 local terms energy: -149.614589 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -575.269593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.269593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.364283 (E_RNA) where: Base-Base interactions energy: -422.165 where: short stacking energy: -161.173 Base-Backbone interact. energy: -0.004 local terms energy: -153.195202 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -49.682 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: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -556.692287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.692287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.762835 (E_RNA) where: Base-Base interactions energy: -415.206 where: short stacking energy: -155.408 Base-Backbone interact. energy: -0.005 local terms energy: -142.786208 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -553.708151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.708151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.878753 (E_RNA) where: Base-Base interactions energy: -413.607 where: short stacking energy: -155.837 Base-Backbone interact. energy: -0.016 local terms energy: -140.256048 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -535.482683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.482683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.154165 (E_RNA) where: Base-Base interactions energy: -398.698 where: short stacking energy: -150.225 Base-Backbone interact. energy: -0.155 local terms energy: -141.596469 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.295 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -545.921124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.921124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.036470 (E_RNA) where: Base-Base interactions energy: -406.272 where: short stacking energy: -157.515 Base-Backbone interact. energy: -0.746 local terms energy: -139.018261 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -48.152 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: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -602.305638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.305638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.560953 (E_RNA) where: Base-Base interactions energy: -435.099 where: short stacking energy: -168.285 Base-Backbone interact. energy: -0.001 local terms energy: -167.460909 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -52.375 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -586.675970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.675970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.900354 (E_RNA) where: Base-Base interactions energy: -432.039 where: short stacking energy: -166.262 Base-Backbone interact. energy: -0.009 local terms energy: -154.852239 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -596.274612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.274612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.729074 (E_RNA) where: Base-Base interactions energy: -431.315 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.239 local terms energy: -165.175564 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -50.924 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: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -576.401183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.401183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.167291 (E_RNA) where: Base-Base interactions energy: -425.504 where: short stacking energy: -164.508 Base-Backbone interact. energy: -0.042 local terms energy: -151.621269 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -585.547844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.547844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.640027 (E_RNA) where: Base-Base interactions energy: -420.841 where: short stacking energy: -164.900 Base-Backbone interact. energy: -0.001 local terms energy: -165.798446 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -560.582938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.582938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.826419 (E_RNA) where: Base-Base interactions energy: -424.185 where: short stacking energy: -162.470 Base-Backbone interact. energy: -0.007 local terms energy: -136.879430 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -558.677049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.677049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.757275 (E_RNA) where: Base-Base interactions energy: -421.447 where: short stacking energy: -156.448 Base-Backbone interact. energy: -0.000 local terms energy: -137.702332 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -554.370006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.370006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.154916 (E_RNA) where: Base-Base interactions energy: -410.288 where: short stacking energy: -156.011 Base-Backbone interact. energy: -0.018 local terms energy: -144.849527 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -49.180 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: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -537.907141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.907141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.226645 (E_RNA) where: Base-Base interactions energy: -400.519 where: short stacking energy: -153.822 Base-Backbone interact. energy: -0.006 local terms energy: -137.702175 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -47.113 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: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -515.961556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.961556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.638031 (E_RNA) where: Base-Base interactions energy: -373.266 where: short stacking energy: -134.606 Base-Backbone interact. energy: -0.003 local terms energy: -143.369226 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -616.470339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.470339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.518188 (E_RNA) where: Base-Base interactions energy: -443.805 where: short stacking energy: -173.524 Base-Backbone interact. energy: -0.000 local terms energy: -172.712926 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -52.086 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: 329 Temperature: 0.950000 Total energy: -603.094412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.094412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.338937 (E_RNA) where: Base-Base interactions energy: -437.426 where: short stacking energy: -171.060 Base-Backbone interact. energy: -0.001 local terms energy: -165.911935 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -49.505 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: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -589.834250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.834250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.338993 (E_RNA) where: Base-Base interactions energy: -433.048 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.020 local terms energy: -157.888948 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -582.591716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.591716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.834784 (E_RNA) where: Base-Base interactions energy: -428.428 where: short stacking energy: -163.720 Base-Backbone interact. energy: -0.020 local terms energy: -154.386368 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -582.425238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.425238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.023858 (E_RNA) where: Base-Base interactions energy: -423.362 where: short stacking energy: -163.324 Base-Backbone interact. energy: -0.212 local terms energy: -159.449773 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -49.878 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: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -572.046237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.046237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.204339 (E_RNA) where: Base-Base interactions energy: -416.639 where: short stacking energy: -153.736 Base-Backbone interact. energy: -0.002 local terms energy: -155.563871 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -51.204 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: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -558.142089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.142089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.230111 (E_RNA) where: Base-Base interactions energy: -404.242 where: short stacking energy: -158.964 Base-Backbone interact. energy: -0.001 local terms energy: -153.987244 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -50.048 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: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -549.753929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.753929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.084975 (E_RNA) where: Base-Base interactions energy: -411.350 where: short stacking energy: -159.262 Base-Backbone interact. energy: -0.123 local terms energy: -140.026443 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -526.840263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.840263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.628687 (E_RNA) where: Base-Base interactions energy: -416.201 where: short stacking energy: -159.021 Base-Backbone interact. energy: -0.582 local terms energy: -110.845110 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -4.971 tors. eta vs tors. theta energy: -45.167 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -525.383227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.383227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.867002 (E_RNA) where: Base-Base interactions energy: -389.327 where: short stacking energy: -151.109 Base-Backbone interact. energy: -0.001 local terms energy: -136.538816 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -44.763 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: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -612.866362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.866362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.003811 (E_RNA) where: Base-Base interactions energy: -440.626 where: short stacking energy: -173.211 Base-Backbone interact. energy: -0.001 local terms energy: -172.376538 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -52.189 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -615.175371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.175371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.302364 (E_RNA) where: Base-Base interactions energy: -449.074 where: short stacking energy: -171.401 Base-Backbone interact. energy: -0.000 local terms energy: -166.228410 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -599.003400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.003400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.169736 (E_RNA) where: Base-Base interactions energy: -438.471 where: short stacking energy: -169.273 Base-Backbone interact. energy: -0.015 local terms energy: -160.683690 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -52.070 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: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -588.475879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.475879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.674228 (E_RNA) where: Base-Base interactions energy: -424.784 where: short stacking energy: -161.514 Base-Backbone interact. energy: -0.003 local terms energy: -163.887200 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -567.652468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.652468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.084541 (E_RNA) where: Base-Base interactions energy: -422.355 where: short stacking energy: -166.618 Base-Backbone interact. energy: -0.016 local terms energy: -145.713562 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -50.432 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: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -572.923593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.923593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.401119 (E_RNA) where: Base-Base interactions energy: -418.122 where: short stacking energy: -162.524 Base-Backbone interact. energy: 0.941 local terms energy: -156.219501 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -51.037 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: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -558.950433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.950433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.322506 (E_RNA) where: Base-Base interactions energy: -411.635 where: short stacking energy: -157.154 Base-Backbone interact. energy: -0.042 local terms energy: -147.645626 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -554.387801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.387801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.852684 (E_RNA) where: Base-Base interactions energy: -402.940 where: short stacking energy: -161.828 Base-Backbone interact. energy: -0.005 local terms energy: -152.050413 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -540.144774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.144774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.653648 (E_RNA) where: Base-Base interactions energy: -399.865 where: short stacking energy: -149.240 Base-Backbone interact. energy: -0.043 local terms energy: -140.745217 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -48.354 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: -534.301918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.301918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.632407 (E_RNA) where: Base-Base interactions energy: -401.547 where: short stacking energy: -153.927 Base-Backbone interact. energy: -0.002 local terms energy: -133.083650 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -47.382 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: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -607.359664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.359664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.402627 (E_RNA) where: Base-Base interactions energy: -447.084 where: short stacking energy: -177.355 Base-Backbone interact. energy: -0.003 local terms energy: -160.315918 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -48.526 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: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -594.649864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.649864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.946746 (E_RNA) where: Base-Base interactions energy: -442.387 where: short stacking energy: -169.599 Base-Backbone interact. energy: -0.000 local terms energy: -152.559198 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -49.482 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: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -595.310784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.310784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.619489 (E_RNA) where: Base-Base interactions energy: -441.669 where: short stacking energy: -168.943 Base-Backbone interact. energy: -0.002 local terms energy: -153.949123 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -49.545 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: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -588.523522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.523522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.568366 (E_RNA) where: Base-Base interactions energy: -432.175 where: short stacking energy: -162.526 Base-Backbone interact. energy: -0.000 local terms energy: -156.392688 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -578.454486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.454486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.691387 (E_RNA) where: Base-Base interactions energy: -423.973 where: short stacking energy: -162.887 Base-Backbone interact. energy: -0.012 local terms energy: -154.706274 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -49.823 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: 331 Temperature: 1.150000 Total energy: -575.079748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.079748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.932076 (E_RNA) where: Base-Base interactions energy: -414.950 where: short stacking energy: -156.700 Base-Backbone interact. energy: -0.001 local terms energy: -160.980564 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -573.202344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.202344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.569453 (E_RNA) where: Base-Base interactions energy: -421.416 where: short stacking energy: -161.063 Base-Backbone interact. energy: -0.009 local terms energy: -152.144803 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -50.754 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: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -553.099101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.099101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.574211 (E_RNA) where: Base-Base interactions energy: -406.732 where: short stacking energy: -151.936 Base-Backbone interact. energy: -0.001 local terms energy: -146.840989 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -51.096 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: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -540.454726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.454726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.050936 (E_RNA) where: Base-Base interactions energy: -402.255 where: short stacking energy: -159.006 Base-Backbone interact. energy: -0.183 local terms energy: -138.613321 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -525.868866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.868866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.182267 (E_RNA) where: Base-Base interactions energy: -398.378 where: short stacking energy: -153.647 Base-Backbone interact. energy: -0.007 local terms energy: -127.967478 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -12.091 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -603.476997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.476997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.517011 (E_RNA) where: Base-Base interactions energy: -444.904 where: short stacking energy: -169.980 Base-Backbone interact. energy: -0.122 local terms energy: -158.491241 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -591.107464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.107464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.184137 (E_RNA) where: Base-Base interactions energy: -435.036 where: short stacking energy: -171.779 Base-Backbone interact. energy: -0.001 local terms energy: -156.147413 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -593.374810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.374810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.605549 (E_RNA) where: Base-Base interactions energy: -427.405 where: short stacking energy: -164.219 Base-Backbone interact. energy: -0.002 local terms energy: -166.199357 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -587.434254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.434254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.822950 (E_RNA) where: Base-Base interactions energy: -427.031 where: short stacking energy: -166.214 Base-Backbone interact. energy: -0.001 local terms energy: -160.791127 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -51.503 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: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -572.376611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.376611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.457319 (E_RNA) where: Base-Base interactions energy: -423.670 where: short stacking energy: -160.759 Base-Backbone interact. energy: -0.014 local terms energy: -148.772785 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -50.876 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: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -577.992320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.992320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.569545 (E_RNA) where: Base-Base interactions energy: -424.342 where: short stacking energy: -165.790 Base-Backbone interact. energy: -0.001 local terms energy: -154.227112 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -586.247971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.247971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.554488 (E_RNA) where: Base-Base interactions energy: -419.861 where: short stacking energy: -164.410 Base-Backbone interact. energy: -0.001 local terms energy: -166.692848 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -50.699 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: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -563.016575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.016575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.198989 (E_RNA) where: Base-Base interactions energy: -423.557 where: short stacking energy: -163.042 Base-Backbone interact. energy: 0.521 local terms energy: -140.162761 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -537.756855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.756855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.360774 (E_RNA) where: Base-Base interactions energy: -394.580 where: short stacking energy: -150.476 Base-Backbone interact. energy: -0.004 local terms energy: -143.776536 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -48.154 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: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -545.888835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.888835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.801857 (E_RNA) where: Base-Base interactions energy: -401.051 where: short stacking energy: -159.309 Base-Backbone interact. energy: -0.026 local terms energy: -146.725245 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 1.913 (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: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -612.945338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.945338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.998234 (E_RNA) where: Base-Base interactions energy: -441.585 where: short stacking energy: -170.153 Base-Backbone interact. energy: -0.001 local terms energy: -171.412070 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -599.250539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.250539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.590676 (E_RNA) where: Base-Base interactions energy: -439.299 where: short stacking energy: -168.809 Base-Backbone interact. energy: 0.228 local terms energy: -160.519505 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -581.856338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.856338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.949863 (E_RNA) where: Base-Base interactions energy: -422.914 where: short stacking energy: -165.293 Base-Backbone interact. energy: -0.048 local terms energy: -158.987767 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -591.918560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.918560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.276720 (E_RNA) where: Base-Base interactions energy: -423.671 where: short stacking energy: -167.282 Base-Backbone interact. energy: -0.180 local terms energy: -168.425876 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -50.305 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: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -578.568371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.568371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.911514 (E_RNA) where: Base-Base interactions energy: -419.085 where: short stacking energy: -163.962 Base-Backbone interact. energy: -0.243 local terms energy: -159.583415 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -49.819 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: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -571.380697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.380697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.636180 (E_RNA) where: Base-Base interactions energy: -417.355 where: short stacking energy: -156.106 Base-Backbone interact. energy: -0.003 local terms energy: -154.278514 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -50.457 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: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -573.312936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.312936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.595271 (E_RNA) where: Base-Base interactions energy: -413.607 where: short stacking energy: -156.821 Base-Backbone interact. energy: -0.001 local terms energy: -159.986929 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -564.241053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.241053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.220586 (E_RNA) where: Base-Base interactions energy: -411.343 where: short stacking energy: -162.123 Base-Backbone interact. energy: -0.051 local terms energy: -153.826395 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -48.522 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: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -534.388823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.388823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.573683 (E_RNA) where: Base-Base interactions energy: -408.617 where: short stacking energy: -152.756 Base-Backbone interact. energy: -0.057 local terms energy: -125.899957 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -44.712 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -547.895735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.895735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.613452 (E_RNA) where: Base-Base interactions energy: -402.410 where: short stacking energy: -153.573 Base-Backbone interact. energy: -0.001 local terms energy: -146.202674 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -610.846641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.846641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.932325 (E_RNA) where: Base-Base interactions energy: -447.184 where: short stacking energy: -170.635 Base-Backbone interact. energy: -0.005 local terms energy: -163.743558 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -602.370833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.370833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.982310 (E_RNA) where: Base-Base interactions energy: -431.749 where: short stacking energy: -172.634 Base-Backbone interact. energy: -0.001 local terms energy: -171.232695 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -51.896 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: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -589.981871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.981871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.137476 (E_RNA) where: Base-Base interactions energy: -429.624 where: short stacking energy: -163.023 Base-Backbone interact. energy: -0.004 local terms energy: -160.509337 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -578.505478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.505478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.736197 (E_RNA) where: Base-Base interactions energy: -421.279 where: short stacking energy: -160.832 Base-Backbone interact. energy: -0.001 local terms energy: -157.455868 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -578.675543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.675543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.237017 (E_RNA) where: Base-Base interactions energy: -431.602 where: short stacking energy: -165.572 Base-Backbone interact. energy: 0.055 local terms energy: -147.689324 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -50.579 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: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -571.552951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.552951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.878738 (E_RNA) where: Base-Base interactions energy: -423.796 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.002 local terms energy: -148.286032 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -565.669663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.669663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.938403 (E_RNA) where: Base-Base interactions energy: -411.643 where: short stacking energy: -156.534 Base-Backbone interact. energy: -0.005 local terms energy: -154.290667 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -48.029 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: 334 Temperature: 1.250000 Total energy: -560.312758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.312758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.642534 (E_RNA) where: Base-Base interactions energy: -412.991 where: short stacking energy: -161.950 Base-Backbone interact. energy: -0.000 local terms energy: -147.651046 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -49.605 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: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -536.203814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.203814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.071114 (E_RNA) where: Base-Base interactions energy: -400.522 where: short stacking energy: -154.467 Base-Backbone interact. energy: -0.000 local terms energy: -140.548415 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -540.254903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.254903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.980932 (E_RNA) where: Base-Base interactions energy: -406.324 where: short stacking energy: -156.889 Base-Backbone interact. energy: -0.238 local terms energy: -134.418558 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -610.616385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.616385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.104720 (E_RNA) where: Base-Base interactions energy: -440.091 where: short stacking energy: -171.186 Base-Backbone interact. energy: -0.000 local terms energy: -171.013638 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -49.775 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: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -599.597885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.597885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.706805 (E_RNA) where: Base-Base interactions energy: -433.316 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.003 local terms energy: -166.388291 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -596.211643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.211643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.866720 (E_RNA) where: Base-Base interactions energy: -427.650 where: short stacking energy: -164.497 Base-Backbone interact. energy: -0.002 local terms energy: -169.214062 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -50.729 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: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -571.268339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.268339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.957430 (E_RNA) where: Base-Base interactions energy: -423.090 where: short stacking energy: -159.415 Base-Backbone interact. energy: -0.001 local terms energy: -148.865994 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -571.695596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.695596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.989285 (E_RNA) where: Base-Base interactions energy: -426.995 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.003 local terms energy: -144.991440 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -583.840920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.840920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.944994 (E_RNA) where: Base-Base interactions energy: -435.993 where: short stacking energy: -168.552 Base-Backbone interact. energy: -0.004 local terms energy: -147.947563 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -566.103211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.103211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.702745 (E_RNA) where: Base-Base interactions energy: -415.969 where: short stacking energy: -162.481 Base-Backbone interact. energy: -0.001 local terms energy: -150.732472 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -566.430137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.430137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.730044 (E_RNA) where: Base-Base interactions energy: -423.095 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.002 local terms energy: -143.633353 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -49.809 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: 335 Temperature: 1.300000 Total energy: -525.131804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.131804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.353703 (E_RNA) where: Base-Base interactions energy: -398.916 where: short stacking energy: -152.463 Base-Backbone interact. energy: -0.001 local terms energy: -126.436655 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -48.359 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: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -545.635661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.635661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.730724 (E_RNA) where: Base-Base interactions energy: -400.347 where: short stacking energy: -148.276 Base-Backbone interact. energy: -0.006 local terms energy: -145.377817 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -46.282 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: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -609.165641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.165641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.577732 (E_RNA) where: Base-Base interactions energy: -442.290 where: short stacking energy: -174.715 Base-Backbone interact. energy: -0.000 local terms energy: -167.378140 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -603.731994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.731994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.010365 (E_RNA) where: Base-Base interactions energy: -436.751 where: short stacking energy: -168.813 Base-Backbone interact. energy: -0.000 local terms energy: -167.259327 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -585.154853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.154853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.673629 (E_RNA) where: Base-Base interactions energy: -429.063 where: short stacking energy: -164.879 Base-Backbone interact. energy: -0.002 local terms energy: -156.609237 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -590.254099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.254099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.660000 (E_RNA) where: Base-Base interactions energy: -438.070 where: short stacking energy: -171.210 Base-Backbone interact. energy: -0.000 local terms energy: -152.589464 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -47.088 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: 336 Temperature: 1.100000 Total energy: -581.158194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.158194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.493348 (E_RNA) where: Base-Base interactions energy: -436.292 where: short stacking energy: -170.602 Base-Backbone interact. energy: -0.001 local terms energy: -145.200119 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -49.898 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: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -570.641361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.641361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.149941 (E_RNA) where: Base-Base interactions energy: -407.790 where: short stacking energy: -157.831 Base-Backbone interact. energy: -0.001 local terms energy: -163.359508 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -48.016 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: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -565.995401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.995401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.208194 (E_RNA) where: Base-Base interactions energy: -416.109 where: short stacking energy: -158.568 Base-Backbone interact. energy: -0.004 local terms energy: -150.095433 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -48.593 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: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -562.067723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.067723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.291007 (E_RNA) where: Base-Base interactions energy: -415.993 where: short stacking energy: -162.161 Base-Backbone interact. energy: -0.165 local terms energy: -146.659629 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -535.033214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.033214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.867686 (E_RNA) where: Base-Base interactions energy: -391.111 where: short stacking energy: -152.862 Base-Backbone interact. energy: -0.230 local terms energy: -147.656280 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -43.441 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -534.096387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.096387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.613930 (E_RNA) where: Base-Base interactions energy: -401.042 where: short stacking energy: -154.930 Base-Backbone interact. energy: -0.281 local terms energy: -133.291032 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -46.286 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: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -602.455847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.455847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.545951 (E_RNA) where: Base-Base interactions energy: -441.439 where: short stacking energy: -174.305 Base-Backbone interact. energy: -0.048 local terms energy: -161.151349 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.090 (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: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -596.967871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.967871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.273869 (E_RNA) where: Base-Base interactions energy: -438.686 where: short stacking energy: -170.232 Base-Backbone interact. energy: -0.051 local terms energy: -158.536727 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -598.085590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.085590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.189063 (E_RNA) where: Base-Base interactions energy: -437.883 where: short stacking energy: -170.237 Base-Backbone interact. energy: -0.636 local terms energy: -159.669473 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -583.883078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.883078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.499497 (E_RNA) where: Base-Base interactions energy: -422.188 where: short stacking energy: -161.991 Base-Backbone interact. energy: -0.002 local terms energy: -162.310176 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -579.305463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.305463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.561900 (E_RNA) where: Base-Base interactions energy: -431.089 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.001 local terms energy: -148.471585 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -51.549 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: 337 Temperature: 1.150000 Total energy: -572.932984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.932984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.100734 (E_RNA) where: Base-Base interactions energy: -416.327 where: short stacking energy: -160.618 Base-Backbone interact. energy: -0.001 local terms energy: -156.771825 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -574.023374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.023374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.373771 (E_RNA) where: Base-Base interactions energy: -417.935 where: short stacking energy: -161.847 Base-Backbone interact. energy: 0.280 local terms energy: -156.719367 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -47.951 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: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -562.404778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.404778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.706269 (E_RNA) where: Base-Base interactions energy: -418.015 where: short stacking energy: -160.313 Base-Backbone interact. energy: -0.015 local terms energy: -144.676153 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -49.237 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: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -554.776098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.776098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.340245 (E_RNA) where: Base-Base interactions energy: -412.877 where: short stacking energy: -159.162 Base-Backbone interact. energy: -0.004 local terms energy: -144.724274 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.265 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -519.369945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.369945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.431320 (E_RNA) where: Base-Base interactions energy: -385.031 where: short stacking energy: -147.071 Base-Backbone interact. energy: 0.645 local terms energy: -137.045997 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: 2.061 (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: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -603.003524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.003524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.251052 (E_RNA) where: Base-Base interactions energy: -435.675 where: short stacking energy: -170.068 Base-Backbone interact. energy: -0.001 local terms energy: -167.574855 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -588.992430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.992430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.204441 (E_RNA) where: Base-Base interactions energy: -430.184 where: short stacking energy: -167.439 Base-Backbone interact. energy: -0.005 local terms energy: -159.015712 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -50.435 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: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -595.471479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.471479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.805558 (E_RNA) where: Base-Base interactions energy: -430.506 where: short stacking energy: -168.507 Base-Backbone interact. energy: -0.282 local terms energy: -165.018068 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -583.515841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.515841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.823271 (E_RNA) where: Base-Base interactions energy: -424.523 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.012 local terms energy: -159.288918 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -50.233 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: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -578.589947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.589947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.078798 (E_RNA) where: Base-Base interactions energy: -425.039 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.126 local terms energy: -153.914184 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -50.857 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: 338 Temperature: 1.150000 Total energy: -566.446279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.446279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.213989 (E_RNA) where: Base-Base interactions energy: -412.404 where: short stacking energy: -162.980 Base-Backbone interact. energy: -0.000 local terms energy: -154.809821 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -564.624999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.624999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.983952 (E_RNA) where: Base-Base interactions energy: -427.329 where: short stacking energy: -163.743 Base-Backbone interact. energy: 0.051 local terms energy: -137.706094 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -546.380100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.380100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.706153 (E_RNA) where: Base-Base interactions energy: -409.993 where: short stacking energy: -152.490 Base-Backbone interact. energy: -0.004 local terms energy: -137.714385 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -559.562900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.562900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.815466 (E_RNA) where: Base-Base interactions energy: -414.007 where: short stacking energy: -157.830 Base-Backbone interact. energy: -0.035 local terms energy: -145.773909 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -49.948 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: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -539.738463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.738463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.968899 (E_RNA) where: Base-Base interactions energy: -397.620 where: short stacking energy: -155.764 Base-Backbone interact. energy: -0.055 local terms energy: -142.293516 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -599.101455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.101455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.454269 (E_RNA) where: Base-Base interactions energy: -438.263 where: short stacking energy: -171.091 Base-Backbone interact. energy: -0.042 local terms energy: -161.149443 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -47.858 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: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -606.248666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.248666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.395799 (E_RNA) where: Base-Base interactions energy: -435.251 where: short stacking energy: -167.881 Base-Backbone interact. energy: -0.004 local terms energy: -171.140876 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -600.714337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.714337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.830519 (E_RNA) where: Base-Base interactions energy: -444.105 where: short stacking energy: -169.181 Base-Backbone interact. energy: -0.001 local terms energy: -158.215030 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -582.310540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.310540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.446476 (E_RNA) where: Base-Base interactions energy: -427.742 where: short stacking energy: -165.377 Base-Backbone interact. energy: -0.004 local terms energy: -154.700187 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -579.007214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.007214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.364966 (E_RNA) where: Base-Base interactions energy: -422.370 where: short stacking energy: -163.197 Base-Backbone interact. energy: -0.004 local terms energy: -156.991499 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -49.699 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: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -569.993268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.993268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.544382 (E_RNA) where: Base-Base interactions energy: -427.164 where: short stacking energy: -163.828 Base-Backbone interact. energy: -0.001 local terms energy: -143.411415 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -569.362055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.362055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.592006 (E_RNA) where: Base-Base interactions energy: -417.217 where: short stacking energy: -157.954 Base-Backbone interact. energy: -0.001 local terms energy: -152.373869 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -542.510955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.510955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.062609 (E_RNA) where: Base-Base interactions energy: -401.804 where: short stacking energy: -148.200 Base-Backbone interact. energy: -0.001 local terms energy: -141.257294 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -49.958 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: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -527.291733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.291733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.660470 (E_RNA) where: Base-Base interactions energy: -400.935 where: short stacking energy: -152.295 Base-Backbone interact. energy: 4.938 local terms energy: -131.664073 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -45.188 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: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -531.002798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.002798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.412353 (E_RNA) where: Base-Base interactions energy: -394.889 where: short stacking energy: -149.236 Base-Backbone interact. energy: -0.239 local terms energy: -136.284564 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -50.724 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: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -599.248141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.248141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.397068 (E_RNA) where: Base-Base interactions energy: -433.884 where: short stacking energy: -167.320 Base-Backbone interact. energy: -0.005 local terms energy: -165.508564 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -51.225 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: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -606.273582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.273582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.399031 (E_RNA) where: Base-Base interactions energy: -443.130 where: short stacking energy: -171.673 Base-Backbone interact. energy: -0.000 local terms energy: -163.269046 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -52.474 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -589.964290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.964290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.065913 (E_RNA) where: Base-Base interactions energy: -433.372 where: short stacking energy: -168.061 Base-Backbone interact. energy: -0.018 local terms energy: -156.675485 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -576.477107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.477107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.976210 (E_RNA) where: Base-Base interactions energy: -428.075 where: short stacking energy: -164.572 Base-Backbone interact. energy: -0.001 local terms energy: -148.900131 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -583.615508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.615508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.284090 (E_RNA) where: Base-Base interactions energy: -415.430 where: short stacking energy: -156.693 Base-Backbone interact. energy: -0.002 local terms energy: -168.852573 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -567.942037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.942037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.163381 (E_RNA) where: Base-Base interactions energy: -415.121 where: short stacking energy: -157.385 Base-Backbone interact. energy: -0.001 local terms energy: -153.201955 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -572.183255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.183255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.457669 (E_RNA) where: Base-Base interactions energy: -424.431 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.008 local terms energy: -148.019015 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -50.122 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: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -554.603148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.603148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.759722 (E_RNA) where: Base-Base interactions energy: -411.830 where: short stacking energy: -155.202 Base-Backbone interact. energy: -0.125 local terms energy: -142.804633 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -45.453 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: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -541.339745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.339745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.688404 (E_RNA) where: Base-Base interactions energy: -401.580 where: short stacking energy: -154.389 Base-Backbone interact. energy: -0.001 local terms energy: -140.371441 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -544.922435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.922435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.352477 (E_RNA) where: Base-Base interactions energy: -405.111 where: short stacking energy: -159.109 Base-Backbone interact. energy: -0.026 local terms energy: -140.234467 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -601.611590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.611590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.943571 (E_RNA) where: Base-Base interactions energy: -438.145 where: short stacking energy: -164.746 Base-Backbone interact. energy: -0.000 local terms energy: -163.798283 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -604.600869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.600869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.844965 (E_RNA) where: Base-Base interactions energy: -434.216 where: short stacking energy: -167.468 Base-Backbone interact. energy: -0.001 local terms energy: -170.628268 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -53.016 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -588.373436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.373436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.711467 (E_RNA) where: Base-Base interactions energy: -433.300 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.156 local terms energy: -155.255530 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -583.329102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.329102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.800268 (E_RNA) where: Base-Base interactions energy: -420.856 where: short stacking energy: -162.669 Base-Backbone interact. energy: -0.001 local terms energy: -162.943383 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -50.901 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: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -577.814469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.814469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.040879 (E_RNA) where: Base-Base interactions energy: -424.415 where: short stacking energy: -167.050 Base-Backbone interact. energy: -0.001 local terms energy: -154.020960 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -550.641532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.641532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.878791 (E_RNA) where: Base-Base interactions energy: -412.959 where: short stacking energy: -157.649 Base-Backbone interact. energy: -0.002 local terms energy: -137.916924 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -558.225516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.225516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.553656 (E_RNA) where: Base-Base interactions energy: -423.227 where: short stacking energy: -160.952 Base-Backbone interact. energy: -0.002 local terms energy: -135.324654 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -47.234 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: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -549.286892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.286892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.430834 (E_RNA) where: Base-Base interactions energy: -409.549 where: short stacking energy: -158.168 Base-Backbone interact. energy: -0.022 local terms energy: -139.859386 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -552.088435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.088435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.760460 (E_RNA) where: Base-Base interactions energy: -409.666 where: short stacking energy: -156.157 Base-Backbone interact. energy: -0.010 local terms energy: -143.084571 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -48.053 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: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -539.623503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.623503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.957721 (E_RNA) where: Base-Base interactions energy: -394.361 where: short stacking energy: -152.275 Base-Backbone interact. energy: 0.769 local terms energy: -146.366365 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -48.084 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: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -608.651343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.651343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.953353 (E_RNA) where: Base-Base interactions energy: -436.136 where: short stacking energy: -169.794 Base-Backbone interact. energy: -0.004 local terms energy: -172.813352 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -52.957 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -595.238948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.238948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.429165 (E_RNA) where: Base-Base interactions energy: -439.674 where: short stacking energy: -171.162 Base-Backbone interact. energy: -0.002 local terms energy: -155.752695 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -586.373984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.373984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.813182 (E_RNA) where: Base-Base interactions energy: -425.531 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.005 local terms energy: -161.277528 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -50.167 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: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -584.506025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.506025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.298365 (E_RNA) where: Base-Base interactions energy: -421.372 where: short stacking energy: -160.337 Base-Backbone interact. energy: -0.608 local terms energy: -163.318547 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -565.756636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.756636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.221332 (E_RNA) where: Base-Base interactions energy: -421.107 where: short stacking energy: -162.233 Base-Backbone interact. energy: -0.003 local terms energy: -145.111708 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -553.656050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.656050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.776566 (E_RNA) where: Base-Base interactions energy: -413.199 where: short stacking energy: -155.604 Base-Backbone interact. energy: -0.015 local terms energy: -140.562829 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -552.738329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.738329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.128498 (E_RNA) where: Base-Base interactions energy: -407.275 where: short stacking energy: -158.370 Base-Backbone interact. energy: 0.788 local terms energy: -146.641986 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -548.849080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.849080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.895110 (E_RNA) where: Base-Base interactions energy: -401.521 where: short stacking energy: -153.203 Base-Backbone interact. energy: -0.003 local terms energy: -150.371029 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -539.838613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.838613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.206044 (E_RNA) where: Base-Base interactions energy: -408.914 where: short stacking energy: -159.292 Base-Backbone interact. energy: -0.077 local terms energy: -131.214854 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -46.666 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: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -545.241403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.241403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.693707 (E_RNA) where: Base-Base interactions energy: -412.076 where: short stacking energy: -155.168 Base-Backbone interact. energy: -0.017 local terms energy: -133.600913 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -608.444082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.444082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.970306 (E_RNA) where: Base-Base interactions energy: -436.850 where: short stacking energy: -171.684 Base-Backbone interact. energy: -0.005 local terms energy: -172.115373 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -50.661 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: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -595.053631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.053631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.244277 (E_RNA) where: Base-Base interactions energy: -434.488 where: short stacking energy: -168.960 Base-Backbone interact. energy: -0.002 local terms energy: -160.754054 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -589.542149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.542149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.564057 (E_RNA) where: Base-Base interactions energy: -429.444 where: short stacking energy: -167.092 Base-Backbone interact. energy: -0.004 local terms energy: -160.116135 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.022 (S_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: 343 Temperature: 1.050000 Total energy: -585.050021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.050021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.450441 (E_RNA) where: Base-Base interactions energy: -426.484 where: short stacking energy: -160.538 Base-Backbone interact. energy: -0.000 local terms energy: -158.965769 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -46.028 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: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -561.684434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.684434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.560058 (E_RNA) where: Base-Base interactions energy: -410.967 where: short stacking energy: -155.218 Base-Backbone interact. energy: -0.000 local terms energy: -151.592942 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -45.524 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: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -564.684539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.684539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.004727 (E_RNA) where: Base-Base interactions energy: -418.056 where: short stacking energy: -156.382 Base-Backbone interact. energy: -0.003 local terms energy: -146.946004 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -48.837 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: 343 Temperature: 1.200000 Total energy: -540.283170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.283170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.632246 (E_RNA) where: Base-Base interactions energy: -402.766 where: short stacking energy: -149.192 Base-Backbone interact. energy: -0.042 local terms energy: -137.824847 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -46.405 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: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -550.207579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.207579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.660492 (E_RNA) where: Base-Base interactions energy: -408.987 where: short stacking energy: -158.787 Base-Backbone interact. energy: -0.001 local terms energy: -141.671711 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -48.613 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: 343 Temperature: 1.300000 Total energy: -540.811157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.811157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.245769 (E_RNA) where: Base-Base interactions energy: -405.290 where: short stacking energy: -149.471 Base-Backbone interact. energy: -0.123 local terms energy: -135.832704 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -45.308 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: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -556.155906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.155906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.662392 (E_RNA) where: Base-Base interactions energy: -409.409 where: short stacking energy: -160.958 Base-Backbone interact. energy: -0.127 local terms energy: -147.125806 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -605.101800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.101800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.432171 (E_RNA) where: Base-Base interactions energy: -434.110 where: short stacking energy: -166.682 Base-Backbone interact. energy: -0.025 local terms energy: -171.296940 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -52.284 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -605.053844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.053844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.233442 (E_RNA) where: Base-Base interactions energy: -438.012 where: short stacking energy: -167.870 Base-Backbone interact. energy: -0.044 local terms energy: -167.177695 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -590.710452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.710452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.013974 (E_RNA) where: Base-Base interactions energy: -436.424 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.001 local terms energy: -154.589620 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -50.146 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: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -581.636556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.636556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.763965 (E_RNA) where: Base-Base interactions energy: -430.336 where: short stacking energy: -166.342 Base-Backbone interact. energy: -0.001 local terms energy: -151.426837 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -49.930 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: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -573.598491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.598491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.937239 (E_RNA) where: Base-Base interactions energy: -429.501 where: short stacking energy: -166.399 Base-Backbone interact. energy: -0.001 local terms energy: -145.703512 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -557.455868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.455868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.022969 (E_RNA) where: Base-Base interactions energy: -412.348 where: short stacking energy: -157.153 Base-Backbone interact. energy: -0.044 local terms energy: -145.630983 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -558.488164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.488164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.420150 (E_RNA) where: Base-Base interactions energy: -406.926 where: short stacking energy: -163.048 Base-Backbone interact. energy: 0.188 local terms energy: -152.681981 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -49.695 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: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -526.425774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.425774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.651320 (E_RNA) where: Base-Base interactions energy: -396.375 where: short stacking energy: -143.552 Base-Backbone interact. energy: -0.003 local terms energy: -130.527465 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -546.484642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.484642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.832703 (E_RNA) where: Base-Base interactions energy: -412.951 where: short stacking energy: -160.129 Base-Backbone interact. energy: -0.046 local terms energy: -133.835436 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -45.182 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: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -529.895606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.895606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.575963 (E_RNA) where: Base-Base interactions energy: -395.337 where: short stacking energy: -149.107 Base-Backbone interact. energy: 1.357 local terms energy: -136.595921 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -44.155 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: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -601.980079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.980079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.097649 (E_RNA) where: Base-Base interactions energy: -441.356 where: short stacking energy: -168.239 Base-Backbone interact. energy: -0.003 local terms energy: -161.025515 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -600.390052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.390052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.706901 (E_RNA) where: Base-Base interactions energy: -434.107 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.001 local terms energy: -166.598944 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -594.939612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.939612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.290194 (E_RNA) where: Base-Base interactions energy: -436.757 where: short stacking energy: -169.368 Base-Backbone interact. energy: -0.000 local terms energy: -158.532644 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -48.647 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: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -583.512259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.512259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.597761 (E_RNA) where: Base-Base interactions energy: -430.861 where: short stacking energy: -162.523 Base-Backbone interact. energy: -0.157 local terms energy: -152.982775 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -582.876712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.876712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.378687 (E_RNA) where: Base-Base interactions energy: -424.610 where: short stacking energy: -162.117 Base-Backbone interact. energy: -0.001 local terms energy: -158.767906 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -563.931390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.931390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.312949 (E_RNA) where: Base-Base interactions energy: -418.783 where: short stacking energy: -158.915 Base-Backbone interact. energy: -0.002 local terms energy: -145.527583 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -48.226 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: 345 Temperature: 1.200000 Total energy: -547.694981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.694981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.036587 (E_RNA) where: Base-Base interactions energy: -403.353 where: short stacking energy: -153.955 Base-Backbone interact. energy: -0.214 local terms energy: -144.469449 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -556.932021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.932021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.161033 (E_RNA) where: Base-Base interactions energy: -418.808 where: short stacking energy: -158.415 Base-Backbone interact. energy: -0.241 local terms energy: -138.111960 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -531.243914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.243914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.749613 (E_RNA) where: Base-Base interactions energy: -395.484 where: short stacking energy: -150.538 Base-Backbone interact. energy: -0.292 local terms energy: -135.972772 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -44.368 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: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -507.073325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.073325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.368802 (E_RNA) where: Base-Base interactions energy: -375.492 where: short stacking energy: -144.213 Base-Backbone interact. energy: -0.008 local terms energy: -131.868429 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -609.707606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.707606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.790668 (E_RNA) where: Base-Base interactions energy: -440.517 where: short stacking energy: -168.116 Base-Backbone interact. energy: -0.000 local terms energy: -169.272932 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -50.003 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: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -598.415474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.415474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.525501 (E_RNA) where: Base-Base interactions energy: -431.169 where: short stacking energy: -164.799 Base-Backbone interact. energy: -0.002 local terms energy: -167.354951 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -52.249 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: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -584.963067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.963067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.440057 (E_RNA) where: Base-Base interactions energy: -426.595 where: short stacking energy: -167.624 Base-Backbone interact. energy: -0.001 local terms energy: -158.844233 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -48.300 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: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -594.761739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.761739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.912881 (E_RNA) where: Base-Base interactions energy: -432.572 where: short stacking energy: -172.375 Base-Backbone interact. energy: -0.001 local terms energy: -162.340395 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -50.162 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: 346 Temperature: 1.100000 Total energy: -585.558681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.558681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.794846 (E_RNA) where: Base-Base interactions energy: -423.295 where: short stacking energy: -165.086 Base-Backbone interact. energy: -0.001 local terms energy: -162.499580 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -565.656813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.656813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.809555 (E_RNA) where: Base-Base interactions energy: -424.272 where: short stacking energy: -157.894 Base-Backbone interact. energy: -0.063 local terms energy: -142.265180 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.153 (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: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -539.800715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.800715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.188836 (E_RNA) where: Base-Base interactions energy: -401.162 where: short stacking energy: -155.202 Base-Backbone interact. energy: -0.003 local terms energy: -139.023454 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -46.853 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: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -555.257631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.257631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.561809 (E_RNA) where: Base-Base interactions energy: -416.949 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.001 local terms energy: -138.611767 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -549.188563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.188563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.374808 (E_RNA) where: Base-Base interactions energy: -410.371 where: short stacking energy: -148.920 Base-Backbone interact. energy: -0.001 local terms energy: -139.002530 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -43.651 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: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -517.036728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.036728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.580989 (E_RNA) where: Base-Base interactions energy: -378.365 where: short stacking energy: -139.196 Base-Backbone interact. energy: -0.049 local terms energy: -139.167126 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -46.276 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: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -607.017043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.017043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.097147 (E_RNA) where: Base-Base interactions energy: -448.023 where: short stacking energy: -171.956 Base-Backbone interact. energy: -0.000 local terms energy: -159.073556 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -49.822 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: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -609.788614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.788614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.924867 (E_RNA) where: Base-Base interactions energy: -447.852 where: short stacking energy: -174.960 Base-Backbone interact. energy: -0.001 local terms energy: -162.072494 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -597.863667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.863667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.012870 (E_RNA) where: Base-Base interactions energy: -441.554 where: short stacking energy: -171.497 Base-Backbone interact. energy: -0.006 local terms energy: -156.452699 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -51.127 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: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -584.642991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.642991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.066960 (E_RNA) where: Base-Base interactions energy: -427.401 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.005 local terms energy: -157.660840 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -50.135 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: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -572.766247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.766247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.032182 (E_RNA) where: Base-Base interactions energy: -424.390 where: short stacking energy: -163.011 Base-Backbone interact. energy: -0.013 local terms energy: -148.629829 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -558.612744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.612744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.820338 (E_RNA) where: Base-Base interactions energy: -427.397 where: short stacking energy: -159.183 Base-Backbone interact. energy: -0.085 local terms energy: -132.075023 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -44.767 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -532.921900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.921900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.804511 (E_RNA) where: Base-Base interactions energy: -393.693 where: short stacking energy: -148.712 Base-Backbone interact. energy: 0.746 local terms energy: -140.857033 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -44.482 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -555.635295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.635295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.948667 (E_RNA) where: Base-Base interactions energy: -411.592 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.000 local terms energy: -144.356124 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -547.991501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.991501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.093910 (E_RNA) where: Base-Base interactions energy: -397.559 where: short stacking energy: -147.892 Base-Backbone interact. energy: -0.123 local terms energy: -151.411724 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -47.916 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: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -506.273237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.273237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.547158 (E_RNA) where: Base-Base interactions energy: -393.422 where: short stacking energy: -142.875 Base-Backbone interact. energy: 0.546 local terms energy: -113.671959 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -43.812 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: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -600.196432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.196432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.344306 (E_RNA) where: Base-Base interactions energy: -437.868 where: short stacking energy: -169.838 Base-Backbone interact. energy: -0.002 local terms energy: -162.473966 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -586.446437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.446437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.696582 (E_RNA) where: Base-Base interactions energy: -429.904 where: short stacking energy: -163.999 Base-Backbone interact. energy: -0.001 local terms energy: -156.791797 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -49.918 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: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -597.596156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.596156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.777759 (E_RNA) where: Base-Base interactions energy: -438.923 where: short stacking energy: -174.758 Base-Backbone interact. energy: -0.002 local terms energy: -158.852412 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -51.918 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: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -587.333824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.333824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.440240 (E_RNA) where: Base-Base interactions energy: -422.712 where: short stacking energy: -162.934 Base-Backbone interact. energy: -0.017 local terms energy: -164.711655 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -567.368031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.368031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.657072 (E_RNA) where: Base-Base interactions energy: -425.587 where: short stacking energy: -163.799 Base-Backbone interact. energy: -0.157 local terms energy: -142.312363 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -575.968209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.968209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.056403 (E_RNA) where: Base-Base interactions energy: -425.974 where: short stacking energy: -165.043 Base-Backbone interact. energy: -0.002 local terms energy: -150.080012 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -50.828 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: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -566.989395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.989395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.381847 (E_RNA) where: Base-Base interactions energy: -428.361 where: short stacking energy: -170.255 Base-Backbone interact. energy: -0.042 local terms energy: -138.979555 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -540.113555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.113555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.347790 (E_RNA) where: Base-Base interactions energy: -404.895 where: short stacking energy: -152.553 Base-Backbone interact. energy: -0.050 local terms energy: -135.402561 where: bonds (distance) C4'-P energy: -12.282 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -49.272 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: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -553.322039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.322039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.986494 (E_RNA) where: Base-Base interactions energy: -399.028 where: short stacking energy: -160.131 Base-Backbone interact. energy: -0.001 local terms energy: -154.958011 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -48.369 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: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -516.435545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.435545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.996571 (E_RNA) where: Base-Base interactions energy: -393.283 where: short stacking energy: -158.627 Base-Backbone interact. energy: -0.055 local terms energy: -123.659395 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -44.437 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: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -603.653007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.653007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.781401 (E_RNA) where: Base-Base interactions energy: -443.221 where: short stacking energy: -170.558 Base-Backbone interact. energy: -0.001 local terms energy: -160.558832 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -601.271926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.271926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.416021 (E_RNA) where: Base-Base interactions energy: -446.046 where: short stacking energy: -174.278 Base-Backbone interact. energy: -0.002 local terms energy: -155.368391 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -52.503 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -608.224833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.224833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.263003 (E_RNA) where: Base-Base interactions energy: -446.361 where: short stacking energy: -171.655 Base-Backbone interact. energy: -0.001 local terms energy: -161.901400 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -49.978 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: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -573.778555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.778555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.201092 (E_RNA) where: Base-Base interactions energy: -421.172 where: short stacking energy: -166.240 Base-Backbone interact. energy: 0.089 local terms energy: -153.117146 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -49.289 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: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -580.090806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.090806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.519688 (E_RNA) where: Base-Base interactions energy: -427.592 where: short stacking energy: -161.139 Base-Backbone interact. energy: -0.000 local terms energy: -152.927089 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -50.570 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: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -569.434252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.434252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.927565 (E_RNA) where: Base-Base interactions energy: -420.081 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.004 local terms energy: -149.842868 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -49.319 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: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -562.194658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.194658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.647943 (E_RNA) where: Base-Base interactions energy: -409.907 where: short stacking energy: -156.563 Base-Backbone interact. energy: -0.123 local terms energy: -152.618177 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -556.573515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.573515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.730522 (E_RNA) where: Base-Base interactions energy: -415.829 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.002 local terms energy: -140.899713 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -49.822 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: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -552.861937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.861937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.720919 (E_RNA) where: Base-Base interactions energy: -400.619 where: short stacking energy: -159.417 Base-Backbone interact. energy: -0.211 local terms energy: -152.890728 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -50.405 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: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -514.914388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.914388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.227638 (E_RNA) where: Base-Base interactions energy: -392.630 where: short stacking energy: -145.731 Base-Backbone interact. energy: -0.012 local terms energy: -122.585188 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -45.385 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: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -607.784956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.784956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.900434 (E_RNA) where: Base-Base interactions energy: -435.520 where: short stacking energy: -170.200 Base-Backbone interact. energy: -0.001 local terms energy: -172.378928 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -600.657218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.657218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.763553 (E_RNA) where: Base-Base interactions energy: -436.105 where: short stacking energy: -164.656 Base-Backbone interact. energy: -0.001 local terms energy: -164.657759 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -582.230609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.230609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.429510 (E_RNA) where: Base-Base interactions energy: -424.982 where: short stacking energy: -163.566 Base-Backbone interact. energy: -0.157 local terms energy: -157.290759 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -48.870 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: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -575.488438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.488438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.851570 (E_RNA) where: Base-Base interactions energy: -423.488 where: short stacking energy: -170.240 Base-Backbone interact. energy: -0.129 local terms energy: -152.235447 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -48.052 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: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -580.689399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.689399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.802929 (E_RNA) where: Base-Base interactions energy: -436.028 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.001 local terms energy: -144.773108 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -573.244661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.244661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.693437 (E_RNA) where: Base-Base interactions energy: -424.903 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.000 local terms energy: -149.034636 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -567.187411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.187411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.465342 (E_RNA) where: Base-Base interactions energy: -417.170 where: short stacking energy: -158.603 Base-Backbone interact. energy: -0.006 local terms energy: -150.290211 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -552.940636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.940636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.313653 (E_RNA) where: Base-Base interactions energy: -410.104 where: short stacking energy: -157.384 Base-Backbone interact. energy: -0.066 local terms energy: -143.143296 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -47.698 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: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -525.175406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.175406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.695495 (E_RNA) where: Base-Base interactions energy: -384.258 where: short stacking energy: -144.841 Base-Backbone interact. energy: -0.800 local terms energy: -140.637344 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -44.422 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -537.641465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.641465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.353584 (E_RNA) where: Base-Base interactions energy: -407.528 where: short stacking energy: -151.164 Base-Backbone interact. energy: -0.011 local terms energy: -130.814049 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -46.328 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: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -603.806777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.806777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.967842 (E_RNA) where: Base-Base interactions energy: -435.151 where: short stacking energy: -167.279 Base-Backbone interact. energy: -0.158 local terms energy: -168.658974 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -598.653789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.653789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.896723 (E_RNA) where: Base-Base interactions energy: -433.924 where: short stacking energy: -166.269 Base-Backbone interact. energy: -0.004 local terms energy: -164.968578 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -51.037 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: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -594.293546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.293546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.377120 (E_RNA) where: Base-Base interactions energy: -432.785 where: short stacking energy: -168.364 Base-Backbone interact. energy: -0.000 local terms energy: -161.592280 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -49.915 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: 351 Temperature: 1.050000 Total energy: -596.608306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.608306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.820081 (E_RNA) where: Base-Base interactions energy: -426.900 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.043 local terms energy: -169.877151 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -49.818 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: 351 Temperature: 1.100000 Total energy: -562.063958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.063958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.246416 (E_RNA) where: Base-Base interactions energy: -414.888 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.005 local terms energy: -147.352863 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -47.153 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: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -568.382665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.382665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.772086 (E_RNA) where: Base-Base interactions energy: -416.082 where: short stacking energy: -157.400 Base-Backbone interact. energy: -0.008 local terms energy: -152.682402 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -46.566 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: 351 Temperature: 1.200000 Total energy: -559.206266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.206266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.601683 (E_RNA) where: Base-Base interactions energy: -401.408 where: short stacking energy: -152.261 Base-Backbone interact. energy: -0.002 local terms energy: -158.191518 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -537.343787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.343787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.738746 (E_RNA) where: Base-Base interactions energy: -397.871 where: short stacking energy: -149.772 Base-Backbone interact. energy: -0.005 local terms energy: -139.862284 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -45.210 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -549.492489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.492489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.744210 (E_RNA) where: Base-Base interactions energy: -404.298 where: short stacking energy: -154.713 Base-Backbone interact. energy: -0.013 local terms energy: -145.433472 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -542.082476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.082476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.605827 (E_RNA) where: Base-Base interactions energy: -405.967 where: short stacking energy: -158.699 Base-Backbone interact. energy: -0.424 local terms energy: -136.214434 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -606.433147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.433147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.746617 (E_RNA) where: Base-Base interactions energy: -441.426 where: short stacking energy: -171.665 Base-Backbone interact. energy: -0.002 local terms energy: -165.319341 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -597.562286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.562286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.748370 (E_RNA) where: Base-Base interactions energy: -435.510 where: short stacking energy: -170.596 Base-Backbone interact. energy: -0.156 local terms energy: -162.081857 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -590.554268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.554268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.811209 (E_RNA) where: Base-Base interactions energy: -425.138 where: short stacking energy: -161.604 Base-Backbone interact. energy: 0.409 local terms energy: -166.082136 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -49.911 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: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -593.350289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.350289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.513582 (E_RNA) where: Base-Base interactions energy: -430.675 where: short stacking energy: -172.640 Base-Backbone interact. energy: -0.002 local terms energy: -162.837173 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -560.414207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.414207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.744675 (E_RNA) where: Base-Base interactions energy: -406.847 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.007 local terms energy: -153.889820 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -49.101 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: 352 Temperature: 1.150000 Total energy: -561.738916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.738916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.115262 (E_RNA) where: Base-Base interactions energy: -416.428 where: short stacking energy: -164.994 Base-Backbone interact. energy: -0.001 local terms energy: -145.910418 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -554.068769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.068769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.785413 (E_RNA) where: Base-Base interactions energy: -414.091 where: short stacking energy: -160.132 Base-Backbone interact. energy: -0.003 local terms energy: -140.691624 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -556.032642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.032642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.619294 (E_RNA) where: Base-Base interactions energy: -405.603 where: short stacking energy: -154.060 Base-Backbone interact. energy: -0.013 local terms energy: -151.003430 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -546.247498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.247498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.845395 (E_RNA) where: Base-Base interactions energy: -412.551 where: short stacking energy: -156.657 Base-Backbone interact. energy: -0.003 local terms energy: -134.292325 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -512.754259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.754259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.241234 (E_RNA) where: Base-Base interactions energy: -397.827 where: short stacking energy: -155.541 Base-Backbone interact. energy: -0.021 local terms energy: -115.392895 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -10.528 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -597.539814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.539814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.748741 (E_RNA) where: Base-Base interactions energy: -438.619 where: short stacking energy: -169.053 Base-Backbone interact. energy: -0.167 local terms energy: -159.234612 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -599.756309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.756309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.086355 (E_RNA) where: Base-Base interactions energy: -441.304 where: short stacking energy: -172.323 Base-Backbone interact. energy: -0.001 local terms energy: -158.782144 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -594.972942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.972942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.066452 (E_RNA) where: Base-Base interactions energy: -434.904 where: short stacking energy: -166.152 Base-Backbone interact. energy: -0.001 local terms energy: -160.161709 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -591.508299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.508299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.005739 (E_RNA) where: Base-Base interactions energy: -434.472 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.000 local terms energy: -157.533227 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -567.394695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.394695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.664793 (E_RNA) where: Base-Base interactions energy: -422.207 where: short stacking energy: -161.555 Base-Backbone interact. energy: -0.005 local terms energy: -145.452209 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -558.367909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.367909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.806857 (E_RNA) where: Base-Base interactions energy: -417.140 where: short stacking energy: -162.832 Base-Backbone interact. energy: -0.448 local terms energy: -141.427123 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -551.748705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.748705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.880197 (E_RNA) where: Base-Base interactions energy: -413.242 where: short stacking energy: -158.464 Base-Backbone interact. energy: -0.010 local terms energy: -138.627586 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -561.442107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.442107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.148556 (E_RNA) where: Base-Base interactions energy: -409.908 where: short stacking energy: -157.785 Base-Backbone interact. energy: -0.001 local terms energy: -152.239833 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -48.958 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: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -553.122105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.122105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.449926 (E_RNA) where: Base-Base interactions energy: -405.923 where: short stacking energy: -156.847 Base-Backbone interact. energy: 1.903 local terms energy: -149.429617 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -49.777 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: 353 Temperature: 1.350000 Total energy: -521.015916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.015916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.095807 (E_RNA) where: Base-Base interactions energy: -399.829 where: short stacking energy: -153.176 Base-Backbone interact. energy: -0.029 local terms energy: -122.238042 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -11.990 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -601.714972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.714972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.909885 (E_RNA) where: Base-Base interactions energy: -442.024 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.000 local terms energy: -159.885478 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -52.084 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: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -598.576312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.576312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.759774 (E_RNA) where: Base-Base interactions energy: -450.243 where: short stacking energy: -171.902 Base-Backbone interact. energy: -0.280 local terms energy: -148.236819 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -596.170390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.170390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.942641 (E_RNA) where: Base-Base interactions energy: -429.097 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.003 local terms energy: -167.842733 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -49.103 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: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -578.452914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.452914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.765522 (E_RNA) where: Base-Base interactions energy: -420.446 where: short stacking energy: -162.808 Base-Backbone interact. energy: -0.291 local terms energy: -158.028516 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -48.794 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: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -582.760416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.760416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.937944 (E_RNA) where: Base-Base interactions energy: -434.966 where: short stacking energy: -171.538 Base-Backbone interact. energy: -0.003 local terms energy: -148.287887 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -564.573076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.573076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.143500 (E_RNA) where: Base-Base interactions energy: -418.536 where: short stacking energy: -160.948 Base-Backbone interact. energy: -0.004 local terms energy: -146.603607 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -550.405198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.405198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.590743 (E_RNA) where: Base-Base interactions energy: -407.399 where: short stacking energy: -151.426 Base-Backbone interact. energy: -0.004 local terms energy: -143.187490 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -546.203034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.203034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.585790 (E_RNA) where: Base-Base interactions energy: -409.925 where: short stacking energy: -157.395 Base-Backbone interact. energy: -0.002 local terms energy: -136.658215 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -48.281 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: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -542.424232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.424232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.038908 (E_RNA) where: Base-Base interactions energy: -403.805 where: short stacking energy: -148.194 Base-Backbone interact. energy: -0.068 local terms energy: -139.165626 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -531.772107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.772107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.929965 (E_RNA) where: Base-Base interactions energy: -400.946 where: short stacking energy: -151.868 Base-Backbone interact. energy: -0.002 local terms energy: -130.982611 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -48.754 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: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -602.028628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.028628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.446570 (E_RNA) where: Base-Base interactions energy: -440.523 where: short stacking energy: -171.479 Base-Backbone interact. energy: -0.000 local terms energy: -161.923571 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -25.506 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: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -589.896072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.896072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.368754 (E_RNA) where: Base-Base interactions energy: -432.686 where: short stacking energy: -166.421 Base-Backbone interact. energy: -0.003 local terms energy: -157.679784 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -579.414801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.414801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.612234 (E_RNA) where: Base-Base interactions energy: -430.713 where: short stacking energy: -162.090 Base-Backbone interact. energy: -0.367 local terms energy: -148.532167 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -50.282 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: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -585.924613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.924613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.037362 (E_RNA) where: Base-Base interactions energy: -425.982 where: short stacking energy: -164.454 Base-Backbone interact. energy: -0.240 local terms energy: -159.815224 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -592.066095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.066095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.261824 (E_RNA) where: Base-Base interactions energy: -430.995 where: short stacking energy: -170.120 Base-Backbone interact. energy: -0.000 local terms energy: -161.266849 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -556.682415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.682415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.917120 (E_RNA) where: Base-Base interactions energy: -410.210 where: short stacking energy: -151.321 Base-Backbone interact. energy: -0.003 local terms energy: -147.031473 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -564.080896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.080896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.266934 (E_RNA) where: Base-Base interactions energy: -424.300 where: short stacking energy: -159.331 Base-Backbone interact. energy: -0.292 local terms energy: -139.675308 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -546.405575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.405575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.822379 (E_RNA) where: Base-Base interactions energy: -408.806 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.005 local terms energy: -138.011657 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -47.673 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: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -560.324424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.324424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.609674 (E_RNA) where: Base-Base interactions energy: -415.715 where: short stacking energy: -158.842 Base-Backbone interact. energy: -0.042 local terms energy: -144.852516 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -539.264601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.264601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.075459 (E_RNA) where: Base-Base interactions energy: -398.993 where: short stacking energy: -154.206 Base-Backbone interact. energy: -0.020 local terms energy: -141.061902 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -13.183 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -608.818869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.818869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.002793 (E_RNA) where: Base-Base interactions energy: -443.584 where: short stacking energy: -168.865 Base-Backbone interact. energy: -0.001 local terms energy: -165.417956 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -602.385186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.385186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.753611 (E_RNA) where: Base-Base interactions energy: -442.312 where: short stacking energy: -173.154 Base-Backbone interact. energy: -0.002 local terms energy: -160.534423 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -593.792216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.792216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.909178 (E_RNA) where: Base-Base interactions energy: -431.955 where: short stacking energy: -167.165 Base-Backbone interact. energy: -0.575 local terms energy: -161.962615 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -581.205929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.205929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.332910 (E_RNA) where: Base-Base interactions energy: -429.991 where: short stacking energy: -166.354 Base-Backbone interact. energy: -0.005 local terms energy: -151.337040 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -49.513 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: 356 Temperature: 1.100000 Total energy: -595.080147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.080147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.285792 (E_RNA) where: Base-Base interactions energy: -442.408 where: short stacking energy: -169.825 Base-Backbone interact. energy: -0.002 local terms energy: -152.875867 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -51.000 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: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -564.973291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.973291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.852581 (E_RNA) where: Base-Base interactions energy: -414.830 where: short stacking energy: -161.440 Base-Backbone interact. energy: -0.001 local terms energy: -151.021271 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -48.561 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: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -544.257109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.257109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.615682 (E_RNA) where: Base-Base interactions energy: -411.566 where: short stacking energy: -155.526 Base-Backbone interact. energy: -0.010 local terms energy: -133.039480 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -544.035402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.035402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.261180 (E_RNA) where: Base-Base interactions energy: -399.638 where: short stacking energy: -157.316 Base-Backbone interact. energy: -0.002 local terms energy: -144.621210 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -49.088 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: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -541.032807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.032807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.855023 (E_RNA) where: Base-Base interactions energy: -408.522 where: short stacking energy: -160.652 Base-Backbone interact. energy: -0.002 local terms energy: -133.331344 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -529.230521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.230521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.627379 (E_RNA) where: Base-Base interactions energy: -394.928 where: short stacking energy: -146.148 Base-Backbone interact. energy: -0.018 local terms energy: -134.681179 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -610.425008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.425008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.511460 (E_RNA) where: Base-Base interactions energy: -445.296 where: short stacking energy: -174.820 Base-Backbone interact. energy: -0.002 local terms energy: -165.213389 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -592.969021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.969021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.249929 (E_RNA) where: Base-Base interactions energy: -435.885 where: short stacking energy: -170.589 Base-Backbone interact. energy: -0.012 local terms energy: -157.353150 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -591.397739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.397739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.753537 (E_RNA) where: Base-Base interactions energy: -430.984 where: short stacking energy: -165.580 Base-Backbone interact. energy: -0.002 local terms energy: -160.768327 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -49.523 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: 357 Temperature: 1.050000 Total energy: -589.303331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.303331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.881821 (E_RNA) where: Base-Base interactions energy: -425.225 where: short stacking energy: -164.441 Base-Backbone interact. energy: -0.029 local terms energy: -164.811814 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -573.839228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.839228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.071089 (E_RNA) where: Base-Base interactions energy: -420.483 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.004 local terms energy: -153.583118 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -569.808018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.808018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.188642 (E_RNA) where: Base-Base interactions energy: -421.992 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.002 local terms energy: -148.195244 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -48.551 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: 357 Temperature: 1.200000 Total energy: -564.752071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.752071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.135965 (E_RNA) where: Base-Base interactions energy: -410.846 where: short stacking energy: -153.047 Base-Backbone interact. energy: -0.000 local terms energy: -154.289572 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -561.067930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.067930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.186982 (E_RNA) where: Base-Base interactions energy: -414.405 where: short stacking energy: -157.123 Base-Backbone interact. energy: -0.125 local terms energy: -146.656871 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -48.751 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: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -568.564779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.564779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.294352 (E_RNA) where: Base-Base interactions energy: -423.044 where: short stacking energy: -167.059 Base-Backbone interact. energy: -0.166 local terms energy: -146.084656 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -50.042 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: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -535.846667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.846667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.557056 (E_RNA) where: Base-Base interactions energy: -400.453 where: short stacking energy: -158.661 Base-Backbone interact. energy: -0.060 local terms energy: -136.044421 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -44.183 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: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -610.218780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.218780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.431446 (E_RNA) where: Base-Base interactions energy: -446.607 where: short stacking energy: -172.612 Base-Backbone interact. energy: -0.001 local terms energy: -163.824076 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -49.817 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: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -595.584798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.584798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.682512 (E_RNA) where: Base-Base interactions energy: -435.450 where: short stacking energy: -167.649 Base-Backbone interact. energy: -0.007 local terms energy: -160.224864 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -50.946 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: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -600.030788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.030788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.111554 (E_RNA) where: Base-Base interactions energy: -442.013 where: short stacking energy: -170.875 Base-Backbone interact. energy: -0.001 local terms energy: -158.221052 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -578.603925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.603925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.867460 (E_RNA) where: Base-Base interactions energy: -421.351 where: short stacking energy: -159.537 Base-Backbone interact. energy: -0.003 local terms energy: -157.513396 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -573.769974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.769974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.810888 (E_RNA) where: Base-Base interactions energy: -419.379 where: short stacking energy: -163.840 Base-Backbone interact. energy: -0.000 local terms energy: -154.431385 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -49.274 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: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -565.058456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.058456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.361314 (E_RNA) where: Base-Base interactions energy: -414.512 where: short stacking energy: -165.503 Base-Backbone interact. energy: -0.002 local terms energy: -150.847881 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -46.878 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: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -577.014236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.014236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.327526 (E_RNA) where: Base-Base interactions energy: -422.567 where: short stacking energy: -164.294 Base-Backbone interact. energy: -0.075 local terms energy: -154.685389 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -51.705 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: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -554.602432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.602432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.859069 (E_RNA) where: Base-Base interactions energy: -412.770 where: short stacking energy: -159.254 Base-Backbone interact. energy: -0.004 local terms energy: -142.085168 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -48.324 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: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -542.781575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.781575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.084708 (E_RNA) where: Base-Base interactions energy: -404.060 where: short stacking energy: -159.285 Base-Backbone interact. energy: -0.022 local terms energy: -139.002602 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -48.525 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: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -523.926868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.926868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.593624 (E_RNA) where: Base-Base interactions energy: -388.291 where: short stacking energy: -149.628 Base-Backbone interact. energy: -0.003 local terms energy: -136.299417 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -609.089372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.089372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.157914 (E_RNA) where: Base-Base interactions energy: -444.304 where: short stacking energy: -171.871 Base-Backbone interact. energy: 0.145 local terms energy: -164.999203 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -605.370226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.370226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.615629 (E_RNA) where: Base-Base interactions energy: -445.567 where: short stacking energy: -173.416 Base-Backbone interact. energy: -0.075 local terms energy: -159.973508 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -50.374 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: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -589.128571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.128571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.437785 (E_RNA) where: Base-Base interactions energy: -428.978 where: short stacking energy: -165.494 Base-Backbone interact. energy: -0.002 local terms energy: -160.458463 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -51.439 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: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -589.111813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.111813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.235097 (E_RNA) where: Base-Base interactions energy: -432.670 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.001 local terms energy: -156.563941 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -583.440768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.440768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.758568 (E_RNA) where: Base-Base interactions energy: -417.937 where: short stacking energy: -158.588 Base-Backbone interact. energy: -0.004 local terms energy: -165.816941 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -580.536148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.536148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.946386 (E_RNA) where: Base-Base interactions energy: -437.760 where: short stacking energy: -174.328 Base-Backbone interact. energy: -0.576 local terms energy: -142.610389 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -48.539 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: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -555.072008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.072008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.417769 (E_RNA) where: Base-Base interactions energy: -409.250 where: short stacking energy: -157.793 Base-Backbone interact. energy: -0.222 local terms energy: -145.945623 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -44.912 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: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -542.244798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.244798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.954128 (E_RNA) where: Base-Base interactions energy: -398.595 where: short stacking energy: -148.700 Base-Backbone interact. energy: -0.014 local terms energy: -144.345240 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -47.795 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: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -547.065713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.065713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.227918 (E_RNA) where: Base-Base interactions energy: -402.877 where: short stacking energy: -151.025 Base-Backbone interact. energy: -0.041 local terms energy: -144.309106 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -49.645 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: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -563.302517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.302517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.588445 (E_RNA) where: Base-Base interactions energy: -413.416 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.004 local terms energy: -150.167984 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -51.145 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: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -603.194014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.194014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.475339 (E_RNA) where: Base-Base interactions energy: -441.713 where: short stacking energy: -172.142 Base-Backbone interact. energy: -0.001 local terms energy: -161.760855 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -597.630054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.630054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.086896 (E_RNA) where: Base-Base interactions energy: -439.178 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.041 local terms energy: -158.867057 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -50.370 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: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -587.469859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.469859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.564331 (E_RNA) where: Base-Base interactions energy: -428.683 where: short stacking energy: -164.234 Base-Backbone interact. energy: -0.006 local terms energy: -158.875399 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -584.830093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.830093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.323806 (E_RNA) where: Base-Base interactions energy: -432.128 where: short stacking energy: -165.156 Base-Backbone interact. energy: -0.001 local terms energy: -153.194984 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -572.650801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.650801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.067214 (E_RNA) where: Base-Base interactions energy: -424.199 where: short stacking energy: -170.648 Base-Backbone interact. energy: -0.002 local terms energy: -148.866291 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -50.872 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: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -576.950484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.950484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.187448 (E_RNA) where: Base-Base interactions energy: -420.659 where: short stacking energy: -161.865 Base-Backbone interact. energy: -0.002 local terms energy: -156.526221 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -557.794503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.794503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.227074 (E_RNA) where: Base-Base interactions energy: -407.809 where: short stacking energy: -156.047 Base-Backbone interact. energy: -0.029 local terms energy: -150.388912 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -45.817 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: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -541.392116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.392116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.561375 (E_RNA) where: Base-Base interactions energy: -410.602 where: short stacking energy: -157.099 Base-Backbone interact. energy: -0.002 local terms energy: -130.957233 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -48.249 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: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -546.639904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.639904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.883568 (E_RNA) where: Base-Base interactions energy: -405.895 where: short stacking energy: -159.103 Base-Backbone interact. energy: 0.425 local terms energy: -142.414398 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -546.025725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.025725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.112735 (E_RNA) where: Base-Base interactions energy: -401.453 where: short stacking energy: -154.149 Base-Backbone interact. energy: -0.000 local terms energy: -144.659544 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -47.576 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: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -596.903911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.903911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.985417 (E_RNA) where: Base-Base interactions energy: -433.542 where: short stacking energy: -168.566 Base-Backbone interact. energy: -0.002 local terms energy: -163.440804 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -50.473 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: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -601.427821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.427821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.745503 (E_RNA) where: Base-Base interactions energy: -437.898 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.000 local terms energy: -163.847077 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -591.805890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.805890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.128642 (E_RNA) where: Base-Base interactions energy: -432.628 where: short stacking energy: -162.814 Base-Backbone interact. energy: -0.082 local terms energy: -159.418715 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -48.285 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: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -576.991356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.991356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.292238 (E_RNA) where: Base-Base interactions energy: -423.853 where: short stacking energy: -162.040 Base-Backbone interact. energy: -0.002 local terms energy: -153.437169 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -49.806 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: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -583.453082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.453082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.668956 (E_RNA) where: Base-Base interactions energy: -420.865 where: short stacking energy: -166.173 Base-Backbone interact. energy: -0.674 local terms energy: -162.129639 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -569.198260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.198260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.400891 (E_RNA) where: Base-Base interactions energy: -419.438 where: short stacking energy: -164.861 Base-Backbone interact. energy: -0.004 local terms energy: -149.958990 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -562.393893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.393893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.178260 (E_RNA) where: Base-Base interactions energy: -416.805 where: short stacking energy: -162.016 Base-Backbone interact. energy: -0.282 local terms energy: -146.091573 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -561.250288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.250288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.611796 (E_RNA) where: Base-Base interactions energy: -410.857 where: short stacking energy: -158.123 Base-Backbone interact. energy: -0.001 local terms energy: -150.754450 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -557.949211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.949211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.027274 (E_RNA) where: Base-Base interactions energy: -419.708 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.247 local terms energy: -138.072448 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -51.663 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: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -537.244832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.244832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.043660 (E_RNA) where: Base-Base interactions energy: -401.360 where: short stacking energy: -156.694 Base-Backbone interact. energy: -0.042 local terms energy: -136.641568 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -605.320446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.320446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.484213 (E_RNA) where: Base-Base interactions energy: -429.761 where: short stacking energy: -161.197 Base-Backbone interact. energy: -0.290 local terms energy: -175.433142 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -593.733699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.733699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.828384 (E_RNA) where: Base-Base interactions energy: -431.547 where: short stacking energy: -162.433 Base-Backbone interact. energy: -0.005 local terms energy: -162.275852 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -51.422 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: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -590.406719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.406719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.681042 (E_RNA) where: Base-Base interactions energy: -428.797 where: short stacking energy: -167.273 Base-Backbone interact. energy: -0.000 local terms energy: -161.884021 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -49.949 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: 362 Temperature: 1.050000 Total energy: -585.924227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.924227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.155824 (E_RNA) where: Base-Base interactions energy: -428.466 where: short stacking energy: -165.333 Base-Backbone interact. energy: -0.001 local terms energy: -157.689564 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -583.585017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.585017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.723726 (E_RNA) where: Base-Base interactions energy: -422.959 where: short stacking energy: -158.309 Base-Backbone interact. energy: -0.003 local terms energy: -160.762118 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -562.191761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.191761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.586593 (E_RNA) where: Base-Base interactions energy: -412.779 where: short stacking energy: -156.952 Base-Backbone interact. energy: -0.033 local terms energy: -149.774143 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -564.993834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.993834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.434085 (E_RNA) where: Base-Base interactions energy: -426.922 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.124 local terms energy: -138.763106 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -539.006817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.006817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.193805 (E_RNA) where: Base-Base interactions energy: -389.411 where: short stacking energy: -144.741 Base-Backbone interact. energy: -0.000 local terms energy: -149.782290 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -48.783 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: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -537.365053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.365053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.754059 (E_RNA) where: Base-Base interactions energy: -397.740 where: short stacking energy: -154.834 Base-Backbone interact. energy: -0.001 local terms energy: -141.013539 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -538.206767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.206767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.568098 (E_RNA) where: Base-Base interactions energy: -398.964 where: short stacking energy: -151.943 Base-Backbone interact. energy: -0.002 local terms energy: -139.602083 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -44.785 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: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -600.296208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.296208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.390838 (E_RNA) where: Base-Base interactions energy: -438.851 where: short stacking energy: -168.852 Base-Backbone interact. energy: -0.122 local terms energy: -161.417165 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -48.132 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: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -599.335057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.335057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.529157 (E_RNA) where: Base-Base interactions energy: -433.890 where: short stacking energy: -171.814 Base-Backbone interact. energy: -0.000 local terms energy: -165.639415 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -50.903 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: 363 Temperature: 1.000000 Total energy: -584.155147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.155147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.280494 (E_RNA) where: Base-Base interactions energy: -428.989 where: short stacking energy: -164.733 Base-Backbone interact. energy: -0.007 local terms energy: -155.284057 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -595.135145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.135145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.666454 (E_RNA) where: Base-Base interactions energy: -428.015 where: short stacking energy: -165.584 Base-Backbone interact. energy: -0.394 local terms energy: -167.257680 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -52.755 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -582.477838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.477838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.142853 (E_RNA) where: Base-Base interactions energy: -427.744 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.003 local terms energy: -155.395651 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -49.884 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: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -574.882881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.882881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.039264 (E_RNA) where: Base-Base interactions energy: -418.468 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.239 local terms energy: -156.332583 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -567.062201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.062201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.491184 (E_RNA) where: Base-Base interactions energy: -411.620 where: short stacking energy: -156.337 Base-Backbone interact. energy: -0.001 local terms energy: -155.870825 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -547.048168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.048168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.860692 (E_RNA) where: Base-Base interactions energy: -410.588 where: short stacking energy: -156.887 Base-Backbone interact. energy: -0.285 local terms energy: -136.987269 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -533.538077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.538077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.799450 (E_RNA) where: Base-Base interactions energy: -401.943 where: short stacking energy: -156.372 Base-Backbone interact. energy: 0.778 local terms energy: -132.633532 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -47.549 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: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -539.436844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.436844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.613286 (E_RNA) where: Base-Base interactions energy: -400.605 where: short stacking energy: -155.826 Base-Backbone interact. energy: -0.008 local terms energy: -138.999358 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -47.831 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: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -613.129697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.129697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.234615 (E_RNA) where: Base-Base interactions energy: -446.868 where: short stacking energy: -170.334 Base-Backbone interact. energy: -0.007 local terms energy: -166.359417 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -52.594 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: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -598.547582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.547582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.815612 (E_RNA) where: Base-Base interactions energy: -431.674 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.002 local terms energy: -167.139683 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -600.998148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.998148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.058425 (E_RNA) where: Base-Base interactions energy: -435.354 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.290 local terms energy: -165.414664 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -588.477366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.477366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.511163 (E_RNA) where: Base-Base interactions energy: -433.642 where: short stacking energy: -166.962 Base-Backbone interact. energy: -0.003 local terms energy: -154.866073 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -575.026277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.026277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.314403 (E_RNA) where: Base-Base interactions energy: -419.191 where: short stacking energy: -161.478 Base-Backbone interact. energy: -0.007 local terms energy: -156.116735 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -49.904 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: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -571.212451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.212451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.896196 (E_RNA) where: Base-Base interactions energy: -419.787 where: short stacking energy: -164.824 Base-Backbone interact. energy: -0.000 local terms energy: -152.108280 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -567.141625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.141625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.643310 (E_RNA) where: Base-Base interactions energy: -421.423 where: short stacking energy: -161.448 Base-Backbone interact. energy: -0.003 local terms energy: -146.217304 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -47.632 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: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -557.006411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.006411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.396366 (E_RNA) where: Base-Base interactions energy: -405.861 where: short stacking energy: -151.585 Base-Backbone interact. energy: -0.005 local terms energy: -151.529507 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -530.268694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.268694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.649481 (E_RNA) where: Base-Base interactions energy: -394.813 where: short stacking energy: -148.867 Base-Backbone interact. energy: -0.002 local terms energy: -135.835052 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -544.070790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.070790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.198517 (E_RNA) where: Base-Base interactions energy: -412.786 where: short stacking energy: -160.025 Base-Backbone interact. energy: -0.001 local terms energy: -131.410921 where: bonds (distance) C4'-P energy: -9.279 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -47.902 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: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -614.148982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.148982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.430237 (E_RNA) where: Base-Base interactions energy: -440.669 where: short stacking energy: -170.510 Base-Backbone interact. energy: -0.005 local terms energy: -173.756836 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -591.175244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.175244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.297543 (E_RNA) where: Base-Base interactions energy: -431.293 where: short stacking energy: -164.453 Base-Backbone interact. energy: -0.004 local terms energy: -160.000944 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -592.048276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.048276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.235040 (E_RNA) where: Base-Base interactions energy: -429.226 where: short stacking energy: -165.884 Base-Backbone interact. energy: 0.309 local terms energy: -163.317505 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -590.794684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.794684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.843912 (E_RNA) where: Base-Base interactions energy: -425.737 where: short stacking energy: -161.700 Base-Backbone interact. energy: -0.001 local terms energy: -165.105595 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -581.408300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.408300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.618463 (E_RNA) where: Base-Base interactions energy: -435.767 where: short stacking energy: -169.067 Base-Backbone interact. energy: -0.190 local terms energy: -145.661457 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -578.011671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.011671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.610617 (E_RNA) where: Base-Base interactions energy: -427.312 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.004 local terms energy: -151.294617 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -48.232 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: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -566.974043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.974043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.456587 (E_RNA) where: Base-Base interactions energy: -420.778 where: short stacking energy: -162.850 Base-Backbone interact. energy: -0.005 local terms energy: -146.673620 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -556.997278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.997278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.536006 (E_RNA) where: Base-Base interactions energy: -410.760 where: short stacking energy: -158.279 Base-Backbone interact. energy: -0.034 local terms energy: -146.742657 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -544.744877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.744877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.940018 (E_RNA) where: Base-Base interactions energy: -411.245 where: short stacking energy: -152.315 Base-Backbone interact. energy: -0.255 local terms energy: -133.440836 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -47.085 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: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -536.984860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.984860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.630113 (E_RNA) where: Base-Base interactions energy: -393.671 where: short stacking energy: -157.970 Base-Backbone interact. energy: -0.001 local terms energy: -143.958561 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -49.546 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: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -604.841954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.841954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.468766 (E_RNA) where: Base-Base interactions energy: -436.098 where: short stacking energy: -168.362 Base-Backbone interact. energy: -0.005 local terms energy: -169.952332 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -598.975027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.975027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.120886 (E_RNA) where: Base-Base interactions energy: -439.896 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.001 local terms energy: -160.351637 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -592.020566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.020566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.078889 (E_RNA) where: Base-Base interactions energy: -432.204 where: short stacking energy: -167.879 Base-Backbone interact. energy: -0.124 local terms energy: -159.750370 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -587.133433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.133433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.470830 (E_RNA) where: Base-Base interactions energy: -433.367 where: short stacking energy: -161.958 Base-Backbone interact. energy: -0.001 local terms energy: -154.102656 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -578.576556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.576556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.822917 (E_RNA) where: Base-Base interactions energy: -423.751 where: short stacking energy: -158.529 Base-Backbone interact. energy: -0.001 local terms energy: -155.071533 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -48.543 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: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -573.090329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.090329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.636915 (E_RNA) where: Base-Base interactions energy: -424.945 where: short stacking energy: -162.038 Base-Backbone interact. energy: -0.001 local terms energy: -148.690341 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -561.086807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.086807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.739124 (E_RNA) where: Base-Base interactions energy: -423.119 where: short stacking energy: -161.859 Base-Backbone interact. energy: -0.124 local terms energy: -138.496747 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -555.167715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.167715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.360616 (E_RNA) where: Base-Base interactions energy: -419.561 where: short stacking energy: -166.662 Base-Backbone interact. energy: -0.004 local terms energy: -136.795935 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -540.464014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.464014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.150748 (E_RNA) where: Base-Base interactions energy: -407.280 where: short stacking energy: -156.578 Base-Backbone interact. energy: -0.002 local terms energy: -133.868405 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -9.614 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -541.957022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.957022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.221134 (E_RNA) where: Base-Base interactions energy: -405.623 where: short stacking energy: -150.377 Base-Backbone interact. energy: -0.003 local terms energy: -136.595612 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -49.470 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: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -607.769530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.769530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.922347 (E_RNA) where: Base-Base interactions energy: -435.465 where: short stacking energy: -168.620 Base-Backbone interact. energy: -0.001 local terms energy: -172.456520 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -592.216038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.216038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.632834 (E_RNA) where: Base-Base interactions energy: -436.139 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.001 local terms energy: -156.492099 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -48.430 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: 367 Temperature: 1.000000 Total energy: -590.119398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.119398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.418901 (E_RNA) where: Base-Base interactions energy: -434.262 where: short stacking energy: -169.461 Base-Backbone interact. energy: -0.163 local terms energy: -155.994241 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -581.158775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.158775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.464455 (E_RNA) where: Base-Base interactions energy: -417.647 where: short stacking energy: -158.891 Base-Backbone interact. energy: -0.591 local terms energy: -163.226497 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -48.353 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: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -574.432592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.432592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.667185 (E_RNA) where: Base-Base interactions energy: -426.748 where: short stacking energy: -163.174 Base-Backbone interact. energy: -0.001 local terms energy: -148.307366 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -582.346426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.346426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.498107 (E_RNA) where: Base-Base interactions energy: -432.456 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.003 local terms energy: -150.718611 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -556.602160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.602160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.960189 (E_RNA) where: Base-Base interactions energy: -418.560 where: short stacking energy: -157.287 Base-Backbone interact. energy: -0.001 local terms energy: -138.398717 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -46.495 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: 367 Temperature: 1.250000 Total energy: -557.771802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.771802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.013201 (E_RNA) where: Base-Base interactions energy: -423.846 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.003 local terms energy: -134.164220 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -50.386 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: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -550.162737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.162737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.332696 (E_RNA) where: Base-Base interactions energy: -401.654 where: short stacking energy: -152.764 Base-Backbone interact. energy: -0.002 local terms energy: -148.833843 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -538.201836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.201836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.602475 (E_RNA) where: Base-Base interactions energy: -397.189 where: short stacking energy: -155.549 Base-Backbone interact. energy: -0.059 local terms energy: -141.354962 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -607.357309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.357309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.495733 (E_RNA) where: Base-Base interactions energy: -440.601 where: short stacking energy: -170.822 Base-Backbone interact. energy: -0.001 local terms energy: -166.893742 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -51.854 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: 368 Temperature: 0.950000 Total energy: -598.843144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.843144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.996440 (E_RNA) where: Base-Base interactions energy: -432.055 where: short stacking energy: -169.585 Base-Backbone interact. energy: -0.002 local terms energy: -166.939512 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -595.880163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.880163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.090721 (E_RNA) where: Base-Base interactions energy: -431.606 where: short stacking energy: -166.674 Base-Backbone interact. energy: -0.239 local terms energy: -164.246256 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -580.229615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.229615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.372492 (E_RNA) where: Base-Base interactions energy: -428.969 where: short stacking energy: -165.252 Base-Backbone interact. energy: -0.002 local terms energy: -151.401602 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -48.251 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: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -577.958691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.958691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.252115 (E_RNA) where: Base-Base interactions energy: -427.464 where: short stacking energy: -166.461 Base-Backbone interact. energy: -0.007 local terms energy: -150.780968 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -50.925 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: 368 Temperature: 1.150000 Total energy: -580.007998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.007998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.389646 (E_RNA) where: Base-Base interactions energy: -422.388 where: short stacking energy: -160.571 Base-Backbone interact. energy: -0.010 local terms energy: -157.992285 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -51.612 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: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -557.124502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.124502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.460681 (E_RNA) where: Base-Base interactions energy: -411.048 where: short stacking energy: -153.484 Base-Backbone interact. energy: -0.001 local terms energy: -146.412491 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -561.881615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.881615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.078254 (E_RNA) where: Base-Base interactions energy: -422.308 where: short stacking energy: -165.191 Base-Backbone interact. energy: -0.008 local terms energy: -139.762057 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -48.791 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: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -544.070914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.070914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.289317 (E_RNA) where: Base-Base interactions energy: -407.776 where: short stacking energy: -155.730 Base-Backbone interact. energy: -0.003 local terms energy: -136.509895 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -47.507 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: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -540.739524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.739524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.004461 (E_RNA) where: Base-Base interactions energy: -409.014 where: short stacking energy: -156.924 Base-Backbone interact. energy: -0.008 local terms energy: -132.120758 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -603.579318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.579318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.820544 (E_RNA) where: Base-Base interactions energy: -435.853 where: short stacking energy: -166.163 Base-Backbone interact. energy: -0.001 local terms energy: -168.135040 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -597.475550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.475550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.576889 (E_RNA) where: Base-Base interactions energy: -435.355 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.002 local terms energy: -162.220320 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -602.416004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.416004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.694031 (E_RNA) where: Base-Base interactions energy: -438.439 where: short stacking energy: -166.968 Base-Backbone interact. energy: -0.003 local terms energy: -164.251756 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -589.256996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.256996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.438375 (E_RNA) where: Base-Base interactions energy: -435.493 where: short stacking energy: -163.879 Base-Backbone interact. energy: -0.001 local terms energy: -153.943954 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -588.861126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.861126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.152587 (E_RNA) where: Base-Base interactions energy: -428.013 where: short stacking energy: -166.129 Base-Backbone interact. energy: -0.002 local terms energy: -161.138371 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -573.828750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.828750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.889403 (E_RNA) where: Base-Base interactions energy: -424.745 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.001 local terms energy: -149.143454 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -49.465 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: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -562.383427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.383427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.664196 (E_RNA) where: Base-Base interactions energy: -417.553 where: short stacking energy: -161.379 Base-Backbone interact. energy: -0.002 local terms energy: -145.109354 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -555.128871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.128871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.703157 (E_RNA) where: Base-Base interactions energy: -409.474 where: short stacking energy: -155.534 Base-Backbone interact. energy: -0.252 local terms energy: -145.976804 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -554.797386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.797386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.874554 (E_RNA) where: Base-Base interactions energy: -410.465 where: short stacking energy: -160.477 Base-Backbone interact. energy: -0.007 local terms energy: -144.403246 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -47.640 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: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -527.726722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.726722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.085349 (E_RNA) where: Base-Base interactions energy: -396.792 where: short stacking energy: -150.811 Base-Backbone interact. energy: -0.003 local terms energy: -131.290367 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -47.641 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: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -615.010896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.010896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.185063 (E_RNA) where: Base-Base interactions energy: -439.876 where: short stacking energy: -169.812 Base-Backbone interact. energy: -0.008 local terms energy: -175.300962 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -51.861 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: 370 Temperature: 0.950000 Total energy: -598.140439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.140439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.292396 (E_RNA) where: Base-Base interactions energy: -436.826 where: short stacking energy: -167.713 Base-Backbone interact. energy: -0.005 local terms energy: -161.461639 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -593.454509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.454509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.665032 (E_RNA) where: Base-Base interactions energy: -434.447 where: short stacking energy: -171.678 Base-Backbone interact. energy: -0.003 local terms energy: -159.215730 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -583.394682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.394682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.685008 (E_RNA) where: Base-Base interactions energy: -427.509 where: short stacking energy: -167.242 Base-Backbone interact. energy: -0.042 local terms energy: -156.134727 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -48.025 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: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -573.421524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.421524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.516337 (E_RNA) where: Base-Base interactions energy: -426.319 where: short stacking energy: -166.564 Base-Backbone interact. energy: -0.001 local terms energy: -147.255509 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -563.975834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.975834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.427955 (E_RNA) where: Base-Base interactions energy: -423.657 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.002 local terms energy: -141.511624 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -560.096440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.096440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.577923 (E_RNA) where: Base-Base interactions energy: -408.400 where: short stacking energy: -153.486 Base-Backbone interact. energy: -0.001 local terms energy: -152.176091 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -560.327185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.327185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.696462 (E_RNA) where: Base-Base interactions energy: -407.809 where: short stacking energy: -156.207 Base-Backbone interact. energy: -0.001 local terms energy: -152.886326 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -546.426096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.426096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.335083 (E_RNA) where: Base-Base interactions energy: -406.665 where: short stacking energy: -149.424 Base-Backbone interact. energy: -0.003 local terms energy: -140.666507 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -551.317572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.317572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.537489 (E_RNA) where: Base-Base interactions energy: -409.778 where: short stacking energy: -157.222 Base-Backbone interact. energy: -0.042 local terms energy: -141.717924 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -49.028 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: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -609.107946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.107946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.268840 (E_RNA) where: Base-Base interactions energy: -445.713 where: short stacking energy: -175.511 Base-Backbone interact. energy: -0.000 local terms energy: -163.554971 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -599.447312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.447312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.938251 (E_RNA) where: Base-Base interactions energy: -431.489 where: short stacking energy: -172.141 Base-Backbone interact. energy: -0.000 local terms energy: -168.448475 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -50.808 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: 371 Temperature: 1.000000 Total energy: -598.341997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.341997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.650963 (E_RNA) where: Base-Base interactions energy: -439.321 where: short stacking energy: -173.787 Base-Backbone interact. energy: -0.414 local terms energy: -158.915323 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -50.556 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: 371 Temperature: 1.050000 Total energy: -570.812512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.812512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.947760 (E_RNA) where: Base-Base interactions energy: -433.717 where: short stacking energy: -168.266 Base-Backbone interact. energy: -0.045 local terms energy: -137.185416 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -572.724391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.724391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.062853 (E_RNA) where: Base-Base interactions energy: -428.409 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.001 local terms energy: -144.652543 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -570.463172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.463172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.249979 (E_RNA) where: Base-Base interactions energy: -420.126 where: short stacking energy: -164.485 Base-Backbone interact. energy: -0.002 local terms energy: -151.134903 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -555.664060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.664060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.214949 (E_RNA) where: Base-Base interactions energy: -416.730 where: short stacking energy: -165.665 Base-Backbone interact. energy: -0.004 local terms energy: -139.480991 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -49.918 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: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -558.978771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.978771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.455030 (E_RNA) where: Base-Base interactions energy: -417.870 where: short stacking energy: -161.422 Base-Backbone interact. energy: -0.002 local terms energy: -141.583279 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -46.520 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: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -552.466217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.466217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.852156 (E_RNA) where: Base-Base interactions energy: -414.511 where: short stacking energy: -159.168 Base-Backbone interact. energy: -0.001 local terms energy: -138.340085 where: bonds (distance) C4'-P energy: -11.387 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -47.167 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: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -538.863228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.863228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.346015 (E_RNA) where: Base-Base interactions energy: -395.416 where: short stacking energy: -152.448 Base-Backbone interact. energy: -0.001 local terms energy: -143.929103 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -45.636 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -610.271341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.271341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.696900 (E_RNA) where: Base-Base interactions energy: -438.818 where: short stacking energy: -173.535 Base-Backbone interact. energy: -0.000 local terms energy: -171.878698 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -52.699 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: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -590.679078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.679078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.775453 (E_RNA) where: Base-Base interactions energy: -438.079 where: short stacking energy: -168.535 Base-Backbone interact. energy: -0.045 local terms energy: -152.651545 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -48.293 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: 372 Temperature: 1.000000 Total energy: -585.250060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.250060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.456221 (E_RNA) where: Base-Base interactions energy: -429.064 where: short stacking energy: -165.702 Base-Backbone interact. energy: -0.005 local terms energy: -156.387329 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -594.077620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.077620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.629801 (E_RNA) where: Base-Base interactions energy: -446.811 where: short stacking energy: -175.179 Base-Backbone interact. energy: -0.000 local terms energy: -147.818116 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -51.260 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: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -574.158447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.158447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.312908 (E_RNA) where: Base-Base interactions energy: -420.539 where: short stacking energy: -163.875 Base-Backbone interact. energy: -0.156 local terms energy: -153.617600 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -48.290 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: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -571.730128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.730128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.116350 (E_RNA) where: Base-Base interactions energy: -421.379 where: short stacking energy: -164.382 Base-Backbone interact. energy: -0.005 local terms energy: -151.481700 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -569.858267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.858267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.057275 (E_RNA) where: Base-Base interactions energy: -430.286 where: short stacking energy: -165.244 Base-Backbone interact. energy: -0.002 local terms energy: -139.769263 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -50.931 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: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -559.856915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.856915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.473599 (E_RNA) where: Base-Base interactions energy: -408.817 where: short stacking energy: -158.281 Base-Backbone interact. energy: -0.004 local terms energy: -153.633211 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.981 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -547.305025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.305025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.664806 (E_RNA) where: Base-Base interactions energy: -417.354 where: short stacking energy: -161.439 Base-Backbone interact. energy: -0.015 local terms energy: -130.296011 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -537.667255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.667255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.975822 (E_RNA) where: Base-Base interactions energy: -407.381 where: short stacking energy: -157.147 Base-Backbone interact. energy: -0.003 local terms energy: -130.591864 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -50.492 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: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -606.128197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.128197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.376244 (E_RNA) where: Base-Base interactions energy: -443.453 where: short stacking energy: -171.885 Base-Backbone interact. energy: -0.123 local terms energy: -162.800168 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -50.285 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: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -593.899363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.899363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.072002 (E_RNA) where: Base-Base interactions energy: -436.629 where: short stacking energy: -168.433 Base-Backbone interact. energy: -0.004 local terms energy: -157.438827 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -586.773700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.773700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.271961 (E_RNA) where: Base-Base interactions energy: -430.156 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.001 local terms energy: -157.115131 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -50.349 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: 373 Temperature: 1.050000 Total energy: -602.008256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.008256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.132713 (E_RNA) where: Base-Base interactions energy: -437.838 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.001 local terms energy: -164.293150 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -572.660501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.660501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.077046 (E_RNA) where: Base-Base interactions energy: -411.998 where: short stacking energy: -157.435 Base-Backbone interact. energy: -0.001 local terms energy: -161.078014 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -568.464523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.464523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.690163 (E_RNA) where: Base-Base interactions energy: -420.759 where: short stacking energy: -157.768 Base-Backbone interact. energy: -0.017 local terms energy: -147.913940 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -49.191 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: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -561.304059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.304059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.574790 (E_RNA) where: Base-Base interactions energy: -413.673 where: short stacking energy: -156.868 Base-Backbone interact. energy: -0.262 local terms energy: -147.639672 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -48.289 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: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -541.288442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.288442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.706220 (E_RNA) where: Base-Base interactions energy: -396.168 where: short stacking energy: -144.081 Base-Backbone interact. energy: 0.590 local terms energy: -146.127905 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -44.170 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -545.748495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.748495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.037002 (E_RNA) where: Base-Base interactions energy: -396.994 where: short stacking energy: -146.795 Base-Backbone interact. energy: -0.007 local terms energy: -149.035674 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -50.254 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: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -539.375499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.375499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.891934 (E_RNA) where: Base-Base interactions energy: -405.894 where: short stacking energy: -155.178 Base-Backbone interact. energy: -0.002 local terms energy: -133.995278 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -49.626 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: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -609.420766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.420766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.694353 (E_RNA) where: Base-Base interactions energy: -442.250 where: short stacking energy: -173.404 Base-Backbone interact. energy: -0.001 local terms energy: -168.667825 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -597.705391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.705391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.353601 (E_RNA) where: Base-Base interactions energy: -435.057 where: short stacking energy: -167.601 Base-Backbone interact. energy: -0.003 local terms energy: -163.607098 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -587.796119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.796119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.330708 (E_RNA) where: Base-Base interactions energy: -434.100 where: short stacking energy: -164.423 Base-Backbone interact. energy: -0.048 local terms energy: -154.182866 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -574.535119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.535119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.935404 (E_RNA) where: Base-Base interactions energy: -426.961 where: short stacking energy: -165.244 Base-Backbone interact. energy: -0.240 local terms energy: -147.733890 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -49.089 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: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -569.218767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.218767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.606336 (E_RNA) where: Base-Base interactions energy: -421.661 where: short stacking energy: -159.360 Base-Backbone interact. energy: -0.001 local terms energy: -147.944915 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -46.923 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: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -568.920792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.920792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.113219 (E_RNA) where: Base-Base interactions energy: -424.021 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.004 local terms energy: -145.088600 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -50.881 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: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -561.423214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.423214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.505282 (E_RNA) where: Base-Base interactions energy: -415.280 where: short stacking energy: -153.539 Base-Backbone interact. energy: -0.001 local terms energy: -146.224618 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -45.146 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -551.920012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.920012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.295037 (E_RNA) where: Base-Base interactions energy: -418.952 where: short stacking energy: -160.224 Base-Backbone interact. energy: -0.002 local terms energy: -133.340144 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -543.993651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.993651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.549905 (E_RNA) where: Base-Base interactions energy: -412.527 where: short stacking energy: -159.506 Base-Backbone interact. energy: -0.048 local terms energy: -133.132215 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -534.552475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.552475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.015236 (E_RNA) where: Base-Base interactions energy: -405.642 where: short stacking energy: -155.951 Base-Backbone interact. energy: -0.002 local terms energy: -129.371672 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -10.366 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -50.050 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: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -605.059853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.059853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.548719 (E_RNA) where: Base-Base interactions energy: -438.993 where: short stacking energy: -169.434 Base-Backbone interact. energy: -0.005 local terms energy: -166.581038 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.489 (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: 375 Temperature: 0.950000 Total energy: -592.772720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.772720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.077493 (E_RNA) where: Base-Base interactions energy: -428.339 where: short stacking energy: -167.966 Base-Backbone interact. energy: -0.003 local terms energy: -164.736299 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -51.568 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: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -598.904021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.904021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.060048 (E_RNA) where: Base-Base interactions energy: -436.399 where: short stacking energy: -166.437 Base-Backbone interact. energy: -0.001 local terms energy: -162.659989 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -48.340 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: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -580.180993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.180993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.690482 (E_RNA) where: Base-Base interactions energy: -423.484 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.002 local terms energy: -157.204135 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -49.963 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: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -586.721333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.721333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.047001 (E_RNA) where: Base-Base interactions energy: -427.033 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.005 local terms energy: -160.008671 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -51.830 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: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -569.866103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.866103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.037649 (E_RNA) where: Base-Base interactions energy: -428.861 where: short stacking energy: -166.054 Base-Backbone interact. energy: -0.569 local terms energy: -140.607811 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -49.863 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: 375 Temperature: 1.200000 Total energy: -575.746182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.746182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.966914 (E_RNA) where: Base-Base interactions energy: -424.548 where: short stacking energy: -163.469 Base-Backbone interact. energy: -0.005 local terms energy: -151.413343 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -52.259 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -567.345412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.345412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.793940 (E_RNA) where: Base-Base interactions energy: -418.393 where: short stacking energy: -163.445 Base-Backbone interact. energy: -0.128 local terms energy: -149.272488 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -49.560 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: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -522.547038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.547038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.782154 (E_RNA) where: Base-Base interactions energy: -406.005 where: short stacking energy: -148.698 Base-Backbone interact. energy: -0.025 local terms energy: -116.751911 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -12.248 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -44.497 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: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -544.212199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.212199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.049572 (E_RNA) where: Base-Base interactions energy: -401.555 where: short stacking energy: -156.723 Base-Backbone interact. energy: -0.132 local terms energy: -143.363128 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -45.417 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: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -603.948149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.948149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.295154 (E_RNA) where: Base-Base interactions energy: -435.586 where: short stacking energy: -172.115 Base-Backbone interact. energy: -0.000 local terms energy: -168.708594 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -51.719 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: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -603.388437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.388437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.776298 (E_RNA) where: Base-Base interactions energy: -434.230 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.000 local terms energy: -169.546069 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -51.667 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: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -590.613773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.613773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.834548 (E_RNA) where: Base-Base interactions energy: -432.482 where: short stacking energy: -166.948 Base-Backbone interact. energy: -0.010 local terms energy: -158.342740 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -48.875 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: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -585.390740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.390740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.760958 (E_RNA) where: Base-Base interactions energy: -425.561 where: short stacking energy: -164.359 Base-Backbone interact. energy: -0.579 local terms energy: -159.620488 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -51.662 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: 376 Temperature: 1.100000 Total energy: -575.125620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.125620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.714986 (E_RNA) where: Base-Base interactions energy: -420.719 where: short stacking energy: -162.838 Base-Backbone interact. energy: -0.000 local terms energy: -154.995928 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -574.034842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.034842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.659147 (E_RNA) where: Base-Base interactions energy: -426.781 where: short stacking energy: -165.152 Base-Backbone interact. energy: -0.001 local terms energy: -147.876814 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -47.929 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: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -555.066633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.066633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.454891 (E_RNA) where: Base-Base interactions energy: -413.943 where: short stacking energy: -156.947 Base-Backbone interact. energy: -0.002 local terms energy: -141.509657 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -48.625 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: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -570.016865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.016865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.134696 (E_RNA) where: Base-Base interactions energy: -419.527 where: short stacking energy: -163.356 Base-Backbone interact. energy: -0.298 local terms energy: -150.309742 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -52.114 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: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -542.832587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.832587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.157560 (E_RNA) where: Base-Base interactions energy: -406.218 where: short stacking energy: -159.149 Base-Backbone interact. energy: 0.259 local terms energy: -137.198861 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -46.287 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: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -534.580371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.580371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.809003 (E_RNA) where: Base-Base interactions energy: -411.985 where: short stacking energy: -155.190 Base-Backbone interact. energy: -0.007 local terms energy: -123.420346 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -604.647880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.647880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.114254 (E_RNA) where: Base-Base interactions energy: -443.424 where: short stacking energy: -171.449 Base-Backbone interact. energy: -0.001 local terms energy: -161.767378 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -592.959818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.959818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.407599 (E_RNA) where: Base-Base interactions energy: -433.728 where: short stacking energy: -171.317 Base-Backbone interact. energy: -0.014 local terms energy: -159.665804 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -50.627 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: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -598.912448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.912448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.236269 (E_RNA) where: Base-Base interactions energy: -430.236 where: short stacking energy: -160.752 Base-Backbone interact. energy: -0.000 local terms energy: -168.999783 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -51.380 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: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -587.235027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.235027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.341491 (E_RNA) where: Base-Base interactions energy: -434.970 where: short stacking energy: -169.739 Base-Backbone interact. energy: -0.003 local terms energy: -152.369085 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -584.335516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.335516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.616334 (E_RNA) where: Base-Base interactions energy: -430.623 where: short stacking energy: -167.525 Base-Backbone interact. energy: 1.062 local terms energy: -155.055691 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -573.651484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.651484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.745448 (E_RNA) where: Base-Base interactions energy: -424.505 where: short stacking energy: -160.861 Base-Backbone interact. energy: -0.001 local terms energy: -149.239479 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -47.693 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: 377 Temperature: 1.200000 Total energy: -558.733462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.733462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.270002 (E_RNA) where: Base-Base interactions energy: -407.917 where: short stacking energy: -151.016 Base-Backbone interact. energy: -0.242 local terms energy: -151.110503 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -556.313755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.313755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.742644 (E_RNA) where: Base-Base interactions energy: -408.998 where: short stacking energy: -160.701 Base-Backbone interact. energy: -0.001 local terms energy: -147.743552 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -50.800 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: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -546.664229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.664229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.271258 (E_RNA) where: Base-Base interactions energy: -403.053 where: short stacking energy: -156.676 Base-Backbone interact. energy: -0.001 local terms energy: -145.137362 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -536.993518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.993518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.532632 (E_RNA) where: Base-Base interactions energy: -404.221 where: short stacking energy: -150.887 Base-Backbone interact. energy: -0.008 local terms energy: -133.303993 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -602.558752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.558752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.593729 (E_RNA) where: Base-Base interactions energy: -440.753 where: short stacking energy: -165.962 Base-Backbone interact. energy: -0.002 local terms energy: -161.838808 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -50.949 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: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -602.564923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.564923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.850403 (E_RNA) where: Base-Base interactions energy: -437.463 where: short stacking energy: -166.857 Base-Backbone interact. energy: -0.000 local terms energy: -165.386893 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -50.158 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: 378 Temperature: 1.000000 Total energy: -594.503102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.503102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.799990 (E_RNA) where: Base-Base interactions energy: -434.439 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.001 local terms energy: -160.359607 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -48.629 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: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -584.087960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.087960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.563505 (E_RNA) where: Base-Base interactions energy: -431.553 where: short stacking energy: -169.514 Base-Backbone interact. energy: -0.002 local terms energy: -153.009126 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -50.128 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: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -578.584987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.584987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.989687 (E_RNA) where: Base-Base interactions energy: -425.511 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.004 local terms energy: -153.475044 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -559.492274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.492274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.719555 (E_RNA) where: Base-Base interactions energy: -408.579 where: short stacking energy: -152.903 Base-Backbone interact. energy: -0.261 local terms energy: -150.879355 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -560.553434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.553434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.789107 (E_RNA) where: Base-Base interactions energy: -420.102 where: short stacking energy: -159.941 Base-Backbone interact. energy: -0.287 local terms energy: -140.399780 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -48.076 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: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -531.524548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.524548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.984409 (E_RNA) where: Base-Base interactions energy: -405.013 where: short stacking energy: -151.928 Base-Backbone interact. energy: -0.003 local terms energy: -126.969242 where: bonds (distance) C4'-P energy: -10.615 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -46.107 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: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -545.642718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.642718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.144714 (E_RNA) where: Base-Base interactions energy: -402.806 where: short stacking energy: -153.182 Base-Backbone interact. energy: -0.001 local terms energy: -143.337364 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -551.118436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.118436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.253821 (E_RNA) where: Base-Base interactions energy: -409.724 where: short stacking energy: -159.270 Base-Backbone interact. energy: -0.001 local terms energy: -141.529448 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -47.193 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: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -599.859060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.859060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.313313 (E_RNA) where: Base-Base interactions energy: -435.730 where: short stacking energy: -164.450 Base-Backbone interact. energy: -0.006 local terms energy: -164.577368 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -595.396581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.396581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.569275 (E_RNA) where: Base-Base interactions energy: -440.766 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.005 local terms energy: -154.798383 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -593.381339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.381339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.487989 (E_RNA) where: Base-Base interactions energy: -431.550 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.000 local terms energy: -161.937545 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -589.410202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.410202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.566553 (E_RNA) where: Base-Base interactions energy: -432.178 where: short stacking energy: -162.723 Base-Backbone interact. energy: -0.003 local terms energy: -157.384791 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -50.001 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: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -578.851561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.851561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.427550 (E_RNA) where: Base-Base interactions energy: -426.614 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.008 local terms energy: -155.995752 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.190 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -567.691372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.691372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.904905 (E_RNA) where: Base-Base interactions energy: -419.386 where: short stacking energy: -162.881 Base-Backbone interact. energy: -0.124 local terms energy: -148.395060 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -47.508 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: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -554.722858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.722858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.949575 (E_RNA) where: Base-Base interactions energy: -411.016 where: short stacking energy: -153.035 Base-Backbone interact. energy: -0.021 local terms energy: -143.912202 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -555.402028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.402028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.075568 (E_RNA) where: Base-Base interactions energy: -402.737 where: short stacking energy: -156.518 Base-Backbone interact. energy: 0.952 local terms energy: -154.290511 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -541.857671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.857671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.487877 (E_RNA) where: Base-Base interactions energy: -408.236 where: short stacking energy: -159.457 Base-Backbone interact. energy: -0.005 local terms energy: -134.247202 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -543.544957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.544957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.023853 (E_RNA) where: Base-Base interactions energy: -409.239 where: short stacking energy: -154.984 Base-Backbone interact. energy: -0.003 local terms energy: -134.781484 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -601.821963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.821963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.976933 (E_RNA) where: Base-Base interactions energy: -440.957 where: short stacking energy: -170.972 Base-Backbone interact. energy: -0.001 local terms energy: -161.019675 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -51.454 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: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -597.447129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.447129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.578853 (E_RNA) where: Base-Base interactions energy: -432.572 where: short stacking energy: -167.854 Base-Backbone interact. energy: -0.017 local terms energy: -164.989950 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -50.702 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: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -585.065891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.065891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.116618 (E_RNA) where: Base-Base interactions energy: -434.594 where: short stacking energy: -166.998 Base-Backbone interact. energy: -0.017 local terms energy: -150.505816 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -48.437 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: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -586.941582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.941582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.392434 (E_RNA) where: Base-Base interactions energy: -432.522 where: short stacking energy: -170.706 Base-Backbone interact. energy: -0.008 local terms energy: -154.861844 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -579.935305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.935305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.523864 (E_RNA) where: Base-Base interactions energy: -424.555 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.001 local terms energy: -155.967552 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -568.586186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.586186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.660113 (E_RNA) where: Base-Base interactions energy: -420.441 where: short stacking energy: -159.610 Base-Backbone interact. energy: -0.001 local terms energy: -148.217722 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -47.970 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: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -558.691217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.691217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.431020 (E_RNA) where: Base-Base interactions energy: -412.574 where: short stacking energy: -156.403 Base-Backbone interact. energy: 0.065 local terms energy: -146.922503 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -553.465486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.465486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.613233 (E_RNA) where: Base-Base interactions energy: -411.740 where: short stacking energy: -154.412 Base-Backbone interact. energy: -0.001 local terms energy: -141.872277 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -47.265 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: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -539.086827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.086827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.433375 (E_RNA) where: Base-Base interactions energy: -396.040 where: short stacking energy: -154.795 Base-Backbone interact. energy: -0.002 local terms energy: -143.391547 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -49.959 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: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -523.828285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.828285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.706600 (E_RNA) where: Base-Base interactions energy: -398.710 where: short stacking energy: -149.660 Base-Backbone interact. energy: -0.004 local terms energy: -125.993034 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -611.121062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.121062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.316595 (E_RNA) where: Base-Base interactions energy: -439.680 where: short stacking energy: -171.836 Base-Backbone interact. energy: -0.000 local terms energy: -171.636297 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -52.130 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: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -592.594390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.594390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.854617 (E_RNA) where: Base-Base interactions energy: -433.939 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.002 local terms energy: -158.913230 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -48.355 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: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -595.494397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.494397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.807656 (E_RNA) where: Base-Base interactions energy: -430.384 where: short stacking energy: -167.873 Base-Backbone interact. energy: -0.004 local terms energy: -165.419843 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -53.325 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: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -583.328259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.328259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.461942 (E_RNA) where: Base-Base interactions energy: -426.352 where: short stacking energy: -163.308 Base-Backbone interact. energy: -0.001 local terms energy: -157.108966 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -589.527012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.527012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.842664 (E_RNA) where: Base-Base interactions energy: -434.133 where: short stacking energy: -167.884 Base-Backbone interact. energy: -0.125 local terms energy: -155.584165 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -51.836 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -568.767403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.767403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.472947 (E_RNA) where: Base-Base interactions energy: -428.029 where: short stacking energy: -161.764 Base-Backbone interact. energy: 0.019 local terms energy: -141.462205 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -575.774580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.774580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.277289 (E_RNA) where: Base-Base interactions energy: -421.599 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.000 local terms energy: -156.888518 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.210 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -555.760428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.760428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.004514 (E_RNA) where: Base-Base interactions energy: -416.506 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.001 local terms energy: -139.497044 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -24.785 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -545.227569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.227569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.527288 (E_RNA) where: Base-Base interactions energy: -410.777 where: short stacking energy: -150.409 Base-Backbone interact. energy: -0.005 local terms energy: -134.745733 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -47.116 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: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -530.287256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.287256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.973013 (E_RNA) where: Base-Base interactions energy: -398.912 where: short stacking energy: -149.316 Base-Backbone interact. energy: -0.416 local terms energy: -131.644347 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -46.952 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: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -605.069472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.069472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.192584 (E_RNA) where: Base-Base interactions energy: -439.135 where: short stacking energy: -167.898 Base-Backbone interact. energy: -0.000 local terms energy: -166.201875 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -596.496067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.496067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.169839 (E_RNA) where: Base-Base interactions energy: -435.010 where: short stacking energy: -171.022 Base-Backbone interact. energy: -0.003 local terms energy: -162.157709 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -51.946 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: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -592.668608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.668608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.855608 (E_RNA) where: Base-Base interactions energy: -435.841 where: short stacking energy: -172.638 Base-Backbone interact. energy: -0.001 local terms energy: -157.013652 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -581.352621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.352621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.771902 (E_RNA) where: Base-Base interactions energy: -431.808 where: short stacking energy: -165.201 Base-Backbone interact. energy: -0.004 local terms energy: -149.959885 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -47.972 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: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -576.887412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.887412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.029849 (E_RNA) where: Base-Base interactions energy: -418.049 where: short stacking energy: -159.161 Base-Backbone interact. energy: -0.002 local terms energy: -158.978395 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -580.891013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.891013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.596439 (E_RNA) where: Base-Base interactions energy: -424.546 where: short stacking energy: -165.310 Base-Backbone interact. energy: -0.046 local terms energy: -157.003716 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -561.176651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.176651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.248139 (E_RNA) where: Base-Base interactions energy: -418.712 where: short stacking energy: -158.748 Base-Backbone interact. energy: -0.025 local terms energy: -142.511056 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -49.353 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: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -564.858072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.858072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.042484 (E_RNA) where: Base-Base interactions energy: -417.806 where: short stacking energy: -153.832 Base-Backbone interact. energy: -0.001 local terms energy: -147.620862 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -550.579555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.579555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.829741 (E_RNA) where: Base-Base interactions energy: -423.110 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.001 local terms energy: -127.718319 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -531.127271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.127271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.523756 (E_RNA) where: Base-Base interactions energy: -391.398 where: short stacking energy: -150.608 Base-Backbone interact. energy: -0.002 local terms energy: -140.123470 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -611.430759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.430759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.729481 (E_RNA) where: Base-Base interactions energy: -442.404 where: short stacking energy: -170.068 Base-Backbone interact. energy: -0.001 local terms energy: -169.726767 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -603.198985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.198985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.429634 (E_RNA) where: Base-Base interactions energy: -439.398 where: short stacking energy: -169.068 Base-Backbone interact. energy: -0.002 local terms energy: -164.029964 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -49.274 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: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -591.236119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.236119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.552380 (E_RNA) where: Base-Base interactions energy: -430.293 where: short stacking energy: -165.741 Base-Backbone interact. energy: 0.540 local terms energy: -161.799181 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -579.129324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.129324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.296413 (E_RNA) where: Base-Base interactions energy: -421.035 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.001 local terms energy: -158.260254 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -50.807 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: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -574.582067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.582067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.882419 (E_RNA) where: Base-Base interactions energy: -424.594 where: short stacking energy: -157.257 Base-Backbone interact. energy: -0.002 local terms energy: -150.286621 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -570.820537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.820537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.067451 (E_RNA) where: Base-Base interactions energy: -412.016 where: short stacking energy: -152.755 Base-Backbone interact. energy: -0.001 local terms energy: -159.050219 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -571.153257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.153257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.768438 (E_RNA) where: Base-Base interactions energy: -426.897 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.001 local terms energy: -144.870764 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -551.808671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.808671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.367955 (E_RNA) where: Base-Base interactions energy: -402.976 where: short stacking energy: -153.431 Base-Backbone interact. energy: -0.004 local terms energy: -152.824324 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.437 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -530.964255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.964255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.452758 (E_RNA) where: Base-Base interactions energy: -399.097 where: short stacking energy: -150.029 Base-Backbone interact. energy: -0.007 local terms energy: -132.348979 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -13.615 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -47.519 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: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -525.700624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.700624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.570738 (E_RNA) where: Base-Base interactions energy: -396.287 where: short stacking energy: -154.715 Base-Backbone interact. energy: -0.002 local terms energy: -130.281766 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -45.168 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: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -604.947400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.947400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.178639 (E_RNA) where: Base-Base interactions energy: -437.140 where: short stacking energy: -171.047 Base-Backbone interact. energy: -0.002 local terms energy: -168.036937 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -598.964764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.964764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.315247 (E_RNA) where: Base-Base interactions energy: -442.321 where: short stacking energy: -172.439 Base-Backbone interact. energy: -0.001 local terms energy: -156.993893 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -586.433186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.433186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.819727 (E_RNA) where: Base-Base interactions energy: -427.196 where: short stacking energy: -169.301 Base-Backbone interact. energy: -0.158 local terms energy: -159.465156 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -49.461 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: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -586.439831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.439831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.895294 (E_RNA) where: Base-Base interactions energy: -426.293 where: short stacking energy: -165.274 Base-Backbone interact. energy: -0.001 local terms energy: -160.601309 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -49.608 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: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -585.707501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.707501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.811506 (E_RNA) where: Base-Base interactions energy: -431.019 where: short stacking energy: -162.285 Base-Backbone interact. energy: -0.003 local terms energy: -154.789606 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -578.983980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.983980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.270086 (E_RNA) where: Base-Base interactions energy: -426.085 where: short stacking energy: -162.027 Base-Backbone interact. energy: -0.002 local terms energy: -153.183605 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -47.790 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: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -571.990249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.990249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.435437 (E_RNA) where: Base-Base interactions energy: -417.887 where: short stacking energy: -157.934 Base-Backbone interact. energy: 0.509 local terms energy: -155.057073 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -562.899654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.899654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.233169 (E_RNA) where: Base-Base interactions energy: -412.870 where: short stacking energy: -162.295 Base-Backbone interact. energy: -0.012 local terms energy: -150.351396 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -534.687826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.687826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.665282 (E_RNA) where: Base-Base interactions energy: -398.817 where: short stacking energy: -150.106 Base-Backbone interact. energy: -0.007 local terms energy: -136.841196 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -566.508745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.508745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.705189 (E_RNA) where: Base-Base interactions energy: -418.011 where: short stacking energy: -163.359 Base-Backbone interact. energy: -0.000 local terms energy: -148.693858 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -50.031 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: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -603.958977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.958977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.081147 (E_RNA) where: Base-Base interactions energy: -440.854 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.009 local terms energy: -163.218391 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -50.635 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: 385 Temperature: 0.950000 Total energy: -594.516316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.516316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.984368 (E_RNA) where: Base-Base interactions energy: -426.056 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.001 local terms energy: -168.927537 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -588.522677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.522677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.597558 (E_RNA) where: Base-Base interactions energy: -427.083 where: short stacking energy: -162.282 Base-Backbone interact. energy: -0.000 local terms energy: -161.513944 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -51.949 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -591.562556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.562556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.768563 (E_RNA) where: Base-Base interactions energy: -430.554 where: short stacking energy: -167.538 Base-Backbone interact. energy: -0.240 local terms energy: -160.974578 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -575.396534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.396534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.086084 (E_RNA) where: Base-Base interactions energy: -415.208 where: short stacking energy: -159.360 Base-Backbone interact. energy: -0.004 local terms energy: -160.873832 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -569.493950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.493950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.777739 (E_RNA) where: Base-Base interactions energy: -420.947 where: short stacking energy: -158.840 Base-Backbone interact. energy: -0.400 local terms energy: -148.430713 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -50.334 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: 385 Temperature: 1.200000 Total energy: -566.191242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.191242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.754398 (E_RNA) where: Base-Base interactions energy: -420.190 where: short stacking energy: -164.074 Base-Backbone interact. energy: -0.001 local terms energy: -146.563014 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -541.544823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.544823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.747498 (E_RNA) where: Base-Base interactions energy: -410.828 where: short stacking energy: -156.076 Base-Backbone interact. energy: -0.003 local terms energy: -130.915963 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -42.477 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: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -555.024448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.024448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.192076 (E_RNA) where: Base-Base interactions energy: -417.478 where: short stacking energy: -160.389 Base-Backbone interact. energy: -0.001 local terms energy: -137.712492 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -48.762 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: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -539.145650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.145650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.641124 (E_RNA) where: Base-Base interactions energy: -404.589 where: short stacking energy: -149.679 Base-Backbone interact. energy: -0.004 local terms energy: -135.652394 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -600.480776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.480776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.601842 (E_RNA) where: Base-Base interactions energy: -428.254 where: short stacking energy: -163.278 Base-Backbone interact. energy: -0.003 local terms energy: -172.344953 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -599.832298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.832298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.863023 (E_RNA) where: Base-Base interactions energy: -440.632 where: short stacking energy: -170.125 Base-Backbone interact. energy: -0.001 local terms energy: -159.229941 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -592.113351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.113351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.580014 (E_RNA) where: Base-Base interactions energy: -433.131 where: short stacking energy: -168.104 Base-Backbone interact. energy: -0.281 local terms energy: -159.167142 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -49.230 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: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -584.136277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.136277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.387404 (E_RNA) where: Base-Base interactions energy: -434.896 where: short stacking energy: -167.041 Base-Backbone interact. energy: -0.005 local terms energy: -149.486408 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -577.548285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.548285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.865924 (E_RNA) where: Base-Base interactions energy: -420.093 where: short stacking energy: -154.962 Base-Backbone interact. energy: -0.051 local terms energy: -157.722198 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -576.718021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.718021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.031691 (E_RNA) where: Base-Base interactions energy: -416.487 where: short stacking energy: -169.128 Base-Backbone interact. energy: -0.003 local terms energy: -160.542417 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -50.333 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: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -560.120065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.120065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.261229 (E_RNA) where: Base-Base interactions energy: -417.802 where: short stacking energy: -161.649 Base-Backbone interact. energy: -0.021 local terms energy: -142.437946 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -48.110 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: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -554.169146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.169146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.678615 (E_RNA) where: Base-Base interactions energy: -402.824 where: short stacking energy: -150.696 Base-Backbone interact. energy: -0.003 local terms energy: -151.851255 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -545.905391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.905391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.673274 (E_RNA) where: Base-Base interactions energy: -394.957 where: short stacking energy: -156.174 Base-Backbone interact. energy: -0.002 local terms energy: -151.713814 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -49.115 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: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -547.698185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.698185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.311898 (E_RNA) where: Base-Base interactions energy: -407.070 where: short stacking energy: -152.160 Base-Backbone interact. energy: -0.001 local terms energy: -141.241512 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -46.959 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: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -613.078794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.078794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.397607 (E_RNA) where: Base-Base interactions energy: -445.432 where: short stacking energy: -172.820 Base-Backbone interact. energy: -0.001 local terms energy: -167.964917 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -51.418 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: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -608.694589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.694589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.803398 (E_RNA) where: Base-Base interactions energy: -439.691 where: short stacking energy: -171.430 Base-Backbone interact. energy: -0.002 local terms energy: -169.110324 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -591.112363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.112363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.385431 (E_RNA) where: Base-Base interactions energy: -435.807 where: short stacking energy: -168.698 Base-Backbone interact. energy: 0.213 local terms energy: -155.792045 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -50.725 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: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -583.813401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.813401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.136170 (E_RNA) where: Base-Base interactions energy: -422.400 where: short stacking energy: -160.174 Base-Backbone interact. energy: -0.280 local terms energy: -162.183062 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -572.778317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.778317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.215982 (E_RNA) where: Base-Base interactions energy: -423.686 where: short stacking energy: -164.194 Base-Backbone interact. energy: -0.058 local terms energy: -149.471992 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -46.295 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: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -567.755298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.755298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.083905 (E_RNA) where: Base-Base interactions energy: -420.763 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.002 local terms energy: -147.318775 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -46.747 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: 387 Temperature: 1.200000 Total energy: -552.006774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.006774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.190969 (E_RNA) where: Base-Base interactions energy: -410.381 where: short stacking energy: -153.297 Base-Backbone interact. energy: -0.043 local terms energy: -145.176226 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.409 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -547.915697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.915697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.085373 (E_RNA) where: Base-Base interactions energy: -406.522 where: short stacking energy: -154.670 Base-Backbone interact. energy: 0.210 local terms energy: -141.773015 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -556.925839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.925839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.389331 (E_RNA) where: Base-Base interactions energy: -405.496 where: short stacking energy: -155.893 Base-Backbone interact. energy: -0.043 local terms energy: -151.850402 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -49.194 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: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -536.716668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.716668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.236666 (E_RNA) where: Base-Base interactions energy: -400.807 where: short stacking energy: -150.237 Base-Backbone interact. energy: -0.027 local terms energy: -136.401990 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -610.264816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.264816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.329732 (E_RNA) where: Base-Base interactions energy: -445.507 where: short stacking energy: -173.412 Base-Backbone interact. energy: -0.002 local terms energy: -164.820747 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -48.479 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: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -607.287377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.287377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.566732 (E_RNA) where: Base-Base interactions energy: -438.077 where: short stacking energy: -173.072 Base-Backbone interact. energy: -0.001 local terms energy: -169.488741 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -587.441936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.441936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.906954 (E_RNA) where: Base-Base interactions energy: -435.720 where: short stacking energy: -169.992 Base-Backbone interact. energy: -0.001 local terms energy: -152.927910 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -588.133730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.133730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.739955 (E_RNA) where: Base-Base interactions energy: -429.378 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.002 local terms energy: -159.359682 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -48.975 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: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -583.723479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.723479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.137183 (E_RNA) where: Base-Base interactions energy: -429.367 where: short stacking energy: -168.616 Base-Backbone interact. energy: -0.280 local terms energy: -154.489991 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -49.745 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: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -563.965021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.965021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.220412 (E_RNA) where: Base-Base interactions energy: -416.901 where: short stacking energy: -159.434 Base-Backbone interact. energy: 0.233 local terms energy: -147.552657 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -574.155197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.155197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.357414 (E_RNA) where: Base-Base interactions energy: -423.183 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.159 local terms energy: -151.014885 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -52.051 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -568.718598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.718598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.281889 (E_RNA) where: Base-Base interactions energy: -409.945 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.000 local terms energy: -159.337012 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -549.928820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.928820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.115419 (E_RNA) where: Base-Base interactions energy: -411.463 where: short stacking energy: -158.269 Base-Backbone interact. energy: -0.003 local terms energy: -138.650050 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -48.028 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: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -545.680065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.680065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.959420 (E_RNA) where: Base-Base interactions energy: -408.570 where: short stacking energy: -155.675 Base-Backbone interact. energy: -0.003 local terms energy: -137.386384 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -48.573 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: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -604.361810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.361810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.562093 (E_RNA) where: Base-Base interactions energy: -434.765 where: short stacking energy: -169.993 Base-Backbone interact. energy: -0.197 local terms energy: -169.599976 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -50.396 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: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -599.038189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.038189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.191020 (E_RNA) where: Base-Base interactions energy: -438.611 where: short stacking energy: -168.869 Base-Backbone interact. energy: -0.001 local terms energy: -160.579178 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -599.252802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.252802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.479363 (E_RNA) where: Base-Base interactions energy: -436.570 where: short stacking energy: -170.129 Base-Backbone interact. energy: -0.003 local terms energy: -163.302395 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -582.841162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.841162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.073707 (E_RNA) where: Base-Base interactions energy: -429.087 where: short stacking energy: -166.023 Base-Backbone interact. energy: -0.001 local terms energy: -153.985774 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -578.735241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.735241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.961357 (E_RNA) where: Base-Base interactions energy: -420.684 where: short stacking energy: -158.798 Base-Backbone interact. energy: 2.155 local terms energy: -160.432509 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -574.101166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.101166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.464880 (E_RNA) where: Base-Base interactions energy: -422.144 where: short stacking energy: -157.908 Base-Backbone interact. energy: 0.893 local terms energy: -153.214408 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -49.869 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: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -557.148728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.148728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.528382 (E_RNA) where: Base-Base interactions energy: -405.290 where: short stacking energy: -154.554 Base-Backbone interact. energy: -0.021 local terms energy: -152.217913 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -556.950980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.950980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.368795 (E_RNA) where: Base-Base interactions energy: -408.107 where: short stacking energy: -156.471 Base-Backbone interact. energy: -0.137 local terms energy: -149.125088 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -567.258214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.258214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.587403 (E_RNA) where: Base-Base interactions energy: -419.825 where: short stacking energy: -160.460 Base-Backbone interact. energy: -0.001 local terms energy: -147.762319 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -556.273856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.273856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.594733 (E_RNA) where: Base-Base interactions energy: -413.873 where: short stacking energy: -155.209 Base-Backbone interact. energy: -0.219 local terms energy: -142.502519 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -46.556 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: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -609.086044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.086044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.279246 (E_RNA) where: Base-Base interactions energy: -446.864 where: short stacking energy: -173.762 Base-Backbone interact. energy: -0.007 local terms energy: -162.407745 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -52.465 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: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -593.832413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.832413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.070678 (E_RNA) where: Base-Base interactions energy: -435.888 where: short stacking energy: -172.332 Base-Backbone interact. energy: -0.001 local terms energy: -158.182622 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -599.567350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.567350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.871224 (E_RNA) where: Base-Base interactions energy: -436.665 where: short stacking energy: -166.855 Base-Backbone interact. energy: -0.001 local terms energy: -163.205573 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -51.336 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: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -597.717202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.717202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.907263 (E_RNA) where: Base-Base interactions energy: -435.026 where: short stacking energy: -167.770 Base-Backbone interact. energy: -0.001 local terms energy: -163.515266 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -579.566901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.566901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.210292 (E_RNA) where: Base-Base interactions energy: -421.241 where: short stacking energy: -160.698 Base-Backbone interact. energy: -0.001 local terms energy: -158.968314 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -577.512944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.512944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.712340 (E_RNA) where: Base-Base interactions energy: -431.028 where: short stacking energy: -167.162 Base-Backbone interact. energy: -0.000 local terms energy: -146.683848 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -49.729 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: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -559.859199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.859199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.086168 (E_RNA) where: Base-Base interactions energy: -414.786 where: short stacking energy: -153.855 Base-Backbone interact. energy: -0.042 local terms energy: -145.258154 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -548.352164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.352164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.830625 (E_RNA) where: Base-Base interactions energy: -398.706 where: short stacking energy: -150.587 Base-Backbone interact. energy: -0.002 local terms energy: -150.122691 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -543.870959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.870959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.331232 (E_RNA) where: Base-Base interactions energy: -404.138 where: short stacking energy: -155.070 Base-Backbone interact. energy: -0.043 local terms energy: -140.150084 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -543.435770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.435770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.606136 (E_RNA) where: Base-Base interactions energy: -411.638 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.645 local terms energy: -131.323884 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -49.464 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: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -616.536355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.536355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.798263 (E_RNA) where: Base-Base interactions energy: -446.712 where: short stacking energy: -172.271 Base-Backbone interact. energy: -0.000 local terms energy: -170.085690 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -52.140 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -599.974046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.974046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.112728 (E_RNA) where: Base-Base interactions energy: -431.764 where: short stacking energy: -170.040 Base-Backbone interact. energy: -0.000 local terms energy: -168.348655 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -50.693 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: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -592.401315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.401315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.518879 (E_RNA) where: Base-Base interactions energy: -432.579 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.159 local terms energy: -160.075164 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -590.740840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.740840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.834207 (E_RNA) where: Base-Base interactions energy: -432.993 where: short stacking energy: -166.747 Base-Backbone interact. energy: -0.001 local terms energy: -157.840347 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -51.354 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: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -579.174903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.174903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.375000 (E_RNA) where: Base-Base interactions energy: -429.571 where: short stacking energy: -168.648 Base-Backbone interact. energy: -0.001 local terms energy: -150.485192 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -564.210145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.210145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.418924 (E_RNA) where: Base-Base interactions energy: -416.911 where: short stacking energy: -157.497 Base-Backbone interact. energy: -0.001 local terms energy: -147.506794 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -563.974152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.974152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.653411 (E_RNA) where: Base-Base interactions energy: -411.569 where: short stacking energy: -158.138 Base-Backbone interact. energy: -0.135 local terms energy: -152.949599 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -48.206 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: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -548.522281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.522281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.841364 (E_RNA) where: Base-Base interactions energy: -396.563 where: short stacking energy: -155.624 Base-Backbone interact. energy: -0.086 local terms energy: -152.193152 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -544.580873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.580873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.714112 (E_RNA) where: Base-Base interactions energy: -399.035 where: short stacking energy: -150.261 Base-Backbone interact. energy: -0.002 local terms energy: -146.676242 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -544.414409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.414409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.597979 (E_RNA) where: Base-Base interactions energy: -400.495 where: short stacking energy: -150.479 Base-Backbone interact. energy: -0.005 local terms energy: -144.098196 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -49.312 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: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -603.504780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.504780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.870910 (E_RNA) where: Base-Base interactions energy: -443.948 where: short stacking energy: -171.143 Base-Backbone interact. energy: -0.001 local terms energy: -159.922733 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -49.510 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: 392 Temperature: 0.950000 Total energy: -600.864221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.864221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.982032 (E_RNA) where: Base-Base interactions energy: -439.750 where: short stacking energy: -170.784 Base-Backbone interact. energy: -0.001 local terms energy: -161.230526 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -589.851852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.851852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.079363 (E_RNA) where: Base-Base interactions energy: -433.414 where: short stacking energy: -171.399 Base-Backbone interact. energy: -0.001 local terms energy: -156.663906 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -51.674 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: 392 Temperature: 1.050000 Total energy: -581.896869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.896869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.315725 (E_RNA) where: Base-Base interactions energy: -427.312 where: short stacking energy: -167.310 Base-Backbone interact. energy: -0.004 local terms energy: -154.999501 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -51.768 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: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -573.729141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.729141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.253362 (E_RNA) where: Base-Base interactions energy: -421.421 where: short stacking energy: -160.496 Base-Backbone interact. energy: 0.615 local terms energy: -153.446996 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -570.545559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.545559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.728205 (E_RNA) where: Base-Base interactions energy: -429.155 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.001 local terms energy: -142.353456 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -561.287642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.287642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.662735 (E_RNA) where: Base-Base interactions energy: -406.876 where: short stacking energy: -151.168 Base-Backbone interact. energy: -0.535 local terms energy: -154.251674 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -559.047548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.047548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.374539 (E_RNA) where: Base-Base interactions energy: -421.120 where: short stacking energy: -163.002 Base-Backbone interact. energy: 1.517 local terms energy: -139.771815 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -548.212902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.212902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.846776 (E_RNA) where: Base-Base interactions energy: -407.205 where: short stacking energy: -152.635 Base-Backbone interact. energy: -0.156 local terms energy: -141.485188 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -48.979 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: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -528.176826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.176826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.501712 (E_RNA) where: Base-Base interactions energy: -400.300 where: short stacking energy: -152.136 Base-Backbone interact. energy: -0.007 local terms energy: -128.194311 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -47.179 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: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -594.630752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.630752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.063255 (E_RNA) where: Base-Base interactions energy: -431.531 where: short stacking energy: -167.900 Base-Backbone interact. energy: -0.001 local terms energy: -163.531841 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -50.267 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: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -602.204692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.204692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.339626 (E_RNA) where: Base-Base interactions energy: -433.114 where: short stacking energy: -167.258 Base-Backbone interact. energy: -0.006 local terms energy: -169.219375 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -50.422 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: 393 Temperature: 1.000000 Total energy: -590.251280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.251280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.522976 (E_RNA) where: Base-Base interactions energy: -434.312 where: short stacking energy: -168.481 Base-Backbone interact. energy: -0.021 local terms energy: -156.190464 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -50.728 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: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -580.397769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.397769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.693922 (E_RNA) where: Base-Base interactions energy: -424.564 where: short stacking energy: -164.424 Base-Backbone interact. energy: -0.003 local terms energy: -156.126814 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -50.496 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: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -578.952801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.952801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.460034 (E_RNA) where: Base-Base interactions energy: -415.536 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.001 local terms energy: -163.922680 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -566.429403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.429403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.983511 (E_RNA) where: Base-Base interactions energy: -415.022 where: short stacking energy: -154.034 Base-Backbone interact. energy: -0.041 local terms energy: -151.919898 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -48.464 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: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -548.971925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.971925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.362132 (E_RNA) where: Base-Base interactions energy: -408.721 where: short stacking energy: -151.369 Base-Backbone interact. energy: -0.004 local terms energy: -140.637803 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -552.684438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.684438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.908040 (E_RNA) where: Base-Base interactions energy: -413.768 where: short stacking energy: -152.895 Base-Backbone interact. energy: -0.002 local terms energy: -139.137878 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -48.495 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: 9, replica: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -555.356733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.356733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.984915 (E_RNA) where: Base-Base interactions energy: -410.976 where: short stacking energy: -153.957 Base-Backbone interact. energy: -0.005 local terms energy: -145.003836 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -504.321974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.321974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.906783 (E_RNA) where: Base-Base interactions energy: -379.455 where: short stacking energy: -142.186 Base-Backbone interact. energy: -0.001 local terms energy: -125.450358 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -44.740 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -605.403865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.403865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.438994 (E_RNA) where: Base-Base interactions energy: -434.548 where: short stacking energy: -164.095 Base-Backbone interact. energy: -0.001 local terms energy: -170.890280 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -49.592 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: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -591.096811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.096811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.263604 (E_RNA) where: Base-Base interactions energy: -432.903 where: short stacking energy: -168.695 Base-Backbone interact. energy: -0.124 local terms energy: -158.236851 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -582.789707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.789707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.967836 (E_RNA) where: Base-Base interactions energy: -420.396 where: short stacking energy: -157.200 Base-Backbone interact. energy: -0.000 local terms energy: -162.571946 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -578.622734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.622734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.124137 (E_RNA) where: Base-Base interactions energy: -424.517 where: short stacking energy: -161.825 Base-Backbone interact. energy: 0.983 local terms energy: -155.590481 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -571.769168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.769168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.186808 (E_RNA) where: Base-Base interactions energy: -426.911 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.001 local terms energy: -145.275110 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -586.230366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.230366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.420861 (E_RNA) where: Base-Base interactions energy: -436.057 where: short stacking energy: -171.344 Base-Backbone interact. energy: -0.414 local terms energy: -149.949320 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -563.361257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.361257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.626995 (E_RNA) where: Base-Base interactions energy: -422.804 where: short stacking energy: -161.747 Base-Backbone interact. energy: -0.001 local terms energy: -140.821816 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -43.525 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -551.447091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.447091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.927264 (E_RNA) where: Base-Base interactions energy: -408.359 where: short stacking energy: -154.282 Base-Backbone interact. energy: -0.001 local terms energy: -143.567456 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -45.621 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: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -512.713732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.713732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.994539 (E_RNA) where: Base-Base interactions energy: -398.387 where: short stacking energy: -150.475 Base-Backbone interact. energy: -0.014 local terms energy: -114.594361 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -46.100 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: 394 Temperature: 1.350000 Total energy: -540.221468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.221468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.499293 (E_RNA) where: Base-Base interactions energy: -403.253 where: short stacking energy: -144.841 Base-Backbone interact. energy: -0.037 local terms energy: -137.209293 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -47.701 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: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -601.856979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.856979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.114010 (E_RNA) where: Base-Base interactions energy: -441.224 where: short stacking energy: -170.913 Base-Backbone interact. energy: -0.144 local terms energy: -160.745824 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -49.355 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: 395 Temperature: 0.950000 Total energy: -580.110419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.110419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.591136 (E_RNA) where: Base-Base interactions energy: -431.508 where: short stacking energy: -165.310 Base-Backbone interact. energy: -0.043 local terms energy: -149.039934 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -585.863163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.863163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.167776 (E_RNA) where: Base-Base interactions energy: -427.665 where: short stacking energy: -163.448 Base-Backbone interact. energy: -0.000 local terms energy: -158.502196 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -586.272467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.272467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.695891 (E_RNA) where: Base-Base interactions energy: -433.503 where: short stacking energy: -173.966 Base-Backbone interact. energy: -0.011 local terms energy: -153.181709 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -50.631 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: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -579.764510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.764510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.961849 (E_RNA) where: Base-Base interactions energy: -423.836 where: short stacking energy: -163.950 Base-Backbone interact. energy: -0.001 local terms energy: -156.375602 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -561.709806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.709806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.907906 (E_RNA) where: Base-Base interactions energy: -409.965 where: short stacking energy: -162.965 Base-Backbone interact. energy: -0.010 local terms energy: -151.932915 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -561.719224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.719224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.458209 (E_RNA) where: Base-Base interactions energy: -421.523 where: short stacking energy: -160.459 Base-Backbone interact. energy: -0.003 local terms energy: -140.932409 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -529.694134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.694134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.009879 (E_RNA) where: Base-Base interactions energy: -404.733 where: short stacking energy: -150.817 Base-Backbone interact. energy: -0.043 local terms energy: -125.233342 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -543.184388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.184388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.553160 (E_RNA) where: Base-Base interactions energy: -408.093 where: short stacking energy: -159.046 Base-Backbone interact. energy: -0.002 local terms energy: -136.458473 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -48.762 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: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -546.406141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.406141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.086826 (E_RNA) where: Base-Base interactions energy: -414.754 where: short stacking energy: -160.459 Base-Backbone interact. energy: -0.152 local terms energy: -132.181507 where: bonds (distance) C4'-P energy: -10.789 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -49.592 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: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -601.898305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.898305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.125172 (E_RNA) where: Base-Base interactions energy: -440.519 where: short stacking energy: -170.181 Base-Backbone interact. energy: -0.003 local terms energy: -161.603147 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -600.287746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.287746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.398459 (E_RNA) where: Base-Base interactions energy: -436.457 where: short stacking energy: -172.652 Base-Backbone interact. energy: -0.123 local terms energy: -163.819062 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -50.967 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: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -591.829660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.829660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.059886 (E_RNA) where: Base-Base interactions energy: -430.120 where: short stacking energy: -167.334 Base-Backbone interact. energy: -0.043 local terms energy: -161.896604 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -50.704 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: 396 Temperature: 1.050000 Total energy: -580.559461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.559461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.020085 (E_RNA) where: Base-Base interactions energy: -423.138 where: short stacking energy: -160.252 Base-Backbone interact. energy: -0.001 local terms energy: -160.605461 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.724 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -583.116352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.116352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.213415 (E_RNA) where: Base-Base interactions energy: -428.454 where: short stacking energy: -168.748 Base-Backbone interact. energy: -0.239 local terms energy: -154.521106 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -48.978 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: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -560.976676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.976676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.684754 (E_RNA) where: Base-Base interactions energy: -417.505 where: short stacking energy: -160.750 Base-Backbone interact. energy: -0.007 local terms energy: -144.173487 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -535.203267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.203267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.918714 (E_RNA) where: Base-Base interactions energy: -395.708 where: short stacking energy: -154.049 Base-Backbone interact. energy: -0.031 local terms energy: -140.179626 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -43.421 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -554.623381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.623381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.075839 (E_RNA) where: Base-Base interactions energy: -402.979 where: short stacking energy: -151.478 Base-Backbone interact. energy: -0.842 local terms energy: -151.255556 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -561.196633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.196633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.697132 (E_RNA) where: Base-Base interactions energy: -405.123 where: short stacking energy: -159.152 Base-Backbone interact. energy: -0.003 local terms energy: -156.753585 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -538.362233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.362233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.115297 (E_RNA) where: Base-Base interactions energy: -399.110 where: short stacking energy: -153.166 Base-Backbone interact. energy: -0.005 local terms energy: -140.000200 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -603.145316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.145316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.343788 (E_RNA) where: Base-Base interactions energy: -440.903 where: short stacking energy: -172.100 Base-Backbone interact. energy: -0.001 local terms energy: -162.440330 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -593.790231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.790231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.936133 (E_RNA) where: Base-Base interactions energy: -433.038 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.002 local terms energy: -160.895720 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -587.559442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.559442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.810971 (E_RNA) where: Base-Base interactions energy: -430.417 where: short stacking energy: -168.105 Base-Backbone interact. energy: -0.010 local terms energy: -157.383719 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -49.229 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: 397 Temperature: 1.050000 Total energy: -583.475539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.475539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.831616 (E_RNA) where: Base-Base interactions energy: -428.044 where: short stacking energy: -162.055 Base-Backbone interact. energy: -0.042 local terms energy: -155.745217 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -49.538 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: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -578.517448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.517448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.816013 (E_RNA) where: Base-Base interactions energy: -424.024 where: short stacking energy: -166.887 Base-Backbone interact. energy: -0.007 local terms energy: -154.785004 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -48.434 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: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -585.210219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.210219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.477177 (E_RNA) where: Base-Base interactions energy: -427.092 where: short stacking energy: -167.766 Base-Backbone interact. energy: -0.009 local terms energy: -158.375667 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -544.756614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.756614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.386831 (E_RNA) where: Base-Base interactions energy: -412.662 where: short stacking energy: -153.658 Base-Backbone interact. energy: -0.004 local terms energy: -132.721284 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -551.282451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.282451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.805245 (E_RNA) where: Base-Base interactions energy: -402.453 where: short stacking energy: -151.937 Base-Backbone interact. energy: -0.002 local terms energy: -149.349767 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -549.547280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.547280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.138996 (E_RNA) where: Base-Base interactions energy: -406.651 where: short stacking energy: -160.483 Base-Backbone interact. energy: -0.001 local terms energy: -143.714649 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -543.315837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.315837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.789322 (E_RNA) where: Base-Base interactions energy: -407.766 where: short stacking energy: -155.449 Base-Backbone interact. energy: -0.002 local terms energy: -136.021017 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -47.097 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: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -602.042648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.042648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.406115 (E_RNA) where: Base-Base interactions energy: -445.135 where: short stacking energy: -174.669 Base-Backbone interact. energy: -0.001 local terms energy: -157.270683 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -600.309539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.309539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.613871 (E_RNA) where: Base-Base interactions energy: -444.369 where: short stacking energy: -173.810 Base-Backbone interact. energy: -0.002 local terms energy: -156.242477 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -604.114060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.114060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.737962 (E_RNA) where: Base-Base interactions energy: -438.310 where: short stacking energy: -173.970 Base-Backbone interact. energy: -0.291 local terms energy: -166.137322 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -47.245 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: 398 Temperature: 1.050000 Total energy: -574.870544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.870544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.065892 (E_RNA) where: Base-Base interactions energy: -415.183 where: short stacking energy: -156.027 Base-Backbone interact. energy: -0.005 local terms energy: -159.877315 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -576.959472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.959472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.348119 (E_RNA) where: Base-Base interactions energy: -430.984 where: short stacking energy: -167.750 Base-Backbone interact. energy: -0.003 local terms energy: -146.361509 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -576.009533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.009533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.426216 (E_RNA) where: Base-Base interactions energy: -415.948 where: short stacking energy: -161.314 Base-Backbone interact. energy: -0.290 local terms energy: -160.188392 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -565.512914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.512914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.173073 (E_RNA) where: Base-Base interactions energy: -421.831 where: short stacking energy: -162.442 Base-Backbone interact. energy: -0.214 local terms energy: -144.127776 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -50.388 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: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -538.083171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.083171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.466614 (E_RNA) where: Base-Base interactions energy: -401.246 where: short stacking energy: -149.996 Base-Backbone interact. energy: -0.001 local terms energy: -137.219591 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -48.697 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: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -548.032032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.032032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.555405 (E_RNA) where: Base-Base interactions energy: -414.733 where: short stacking energy: -162.313 Base-Backbone interact. energy: -0.340 local terms energy: -133.482387 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -48.633 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: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -548.389818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.389818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.886294 (E_RNA) where: Base-Base interactions energy: -399.698 where: short stacking energy: -150.303 Base-Backbone interact. energy: -0.043 local terms energy: -149.582604 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -600.494553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.494553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.710050 (E_RNA) where: Base-Base interactions energy: -436.904 where: short stacking energy: -167.867 Base-Backbone interact. energy: -0.001 local terms energy: -163.804653 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -50.590 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: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -598.511739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.511739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.627126 (E_RNA) where: Base-Base interactions energy: -433.367 where: short stacking energy: -171.521 Base-Backbone interact. energy: -0.007 local terms energy: -165.253224 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -596.281108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.281108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.573027 (E_RNA) where: Base-Base interactions energy: -437.798 where: short stacking energy: -170.487 Base-Backbone interact. energy: -0.041 local terms energy: -158.733753 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -585.428612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.428612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.492027 (E_RNA) where: Base-Base interactions energy: -420.824 where: short stacking energy: -162.253 Base-Backbone interact. energy: -0.239 local terms energy: -164.429221 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -567.380522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.380522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.636189 (E_RNA) where: Base-Base interactions energy: -418.861 where: short stacking energy: -162.295 Base-Backbone interact. energy: -0.002 local terms energy: -149.591379 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -573.576262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.576262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.109303 (E_RNA) where: Base-Base interactions energy: -410.958 where: short stacking energy: -163.214 Base-Backbone interact. energy: -0.417 local terms energy: -162.734129 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -564.168061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.168061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.451778 (E_RNA) where: Base-Base interactions energy: -421.677 where: short stacking energy: -160.874 Base-Backbone interact. energy: -0.135 local terms energy: -142.639404 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -546.747408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.747408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.381522 (E_RNA) where: Base-Base interactions energy: -384.743 where: short stacking energy: -152.025 Base-Backbone interact. energy: -0.018 local terms energy: -162.928697 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.634 (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: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -535.259497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.259497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.135139 (E_RNA) where: Base-Base interactions energy: -395.910 where: short stacking energy: -148.929 Base-Backbone interact. energy: -0.001 local terms energy: -140.223846 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -46.484 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: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -541.379914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.379914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.117208 (E_RNA) where: Base-Base interactions energy: -401.368 where: short stacking energy: -150.603 Base-Backbone interact. energy: -0.239 local terms energy: -141.760675 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -598.043161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.043161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.254504 (E_RNA) where: Base-Base interactions energy: -437.364 where: short stacking energy: -168.800 Base-Backbone interact. energy: -0.005 local terms energy: -160.885612 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -48.584 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: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -588.183043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.183043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.365338 (E_RNA) where: Base-Base interactions energy: -429.249 where: short stacking energy: -166.328 Base-Backbone interact. energy: -0.855 local terms energy: -158.261357 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -588.903536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.903536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.147866 (E_RNA) where: Base-Base interactions energy: -432.922 where: short stacking energy: -167.762 Base-Backbone interact. energy: -0.001 local terms energy: -156.224977 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -582.085515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.085515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.291964 (E_RNA) where: Base-Base interactions energy: -427.726 where: short stacking energy: -163.075 Base-Backbone interact. energy: -0.001 local terms energy: -154.565085 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -566.289538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.289538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.534370 (E_RNA) where: Base-Base interactions energy: -420.246 where: short stacking energy: -164.599 Base-Backbone interact. energy: -0.003 local terms energy: -146.285297 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -571.130972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.130972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.505709 (E_RNA) where: Base-Base interactions energy: -419.395 where: short stacking energy: -161.908 Base-Backbone interact. energy: -0.007 local terms energy: -152.236598 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -551.918553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.918553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.632483 (E_RNA) where: Base-Base interactions energy: -405.238 where: short stacking energy: -149.098 Base-Backbone interact. energy: -0.010 local terms energy: -151.063311 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.679 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -553.578715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.578715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.040824 (E_RNA) where: Base-Base interactions energy: -415.695 where: short stacking energy: -155.058 Base-Backbone interact. energy: -0.001 local terms energy: -138.344275 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -527.254235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.254235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.670167 (E_RNA) where: Base-Base interactions energy: -399.336 where: short stacking energy: -148.534 Base-Backbone interact. energy: -0.001 local terms energy: -128.333696 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -45.731 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: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -540.851386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.851386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.064400 (E_RNA) where: Base-Base interactions energy: -404.042 where: short stacking energy: -151.748 Base-Backbone interact. energy: -0.006 local terms energy: -137.016602 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -49.041 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: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -600.363004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.363004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.716525 (E_RNA) where: Base-Base interactions energy: -436.306 where: short stacking energy: -165.836 Base-Backbone interact. energy: -0.003 local terms energy: -164.407516 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -50.195 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: 401 Temperature: 0.950000 Total energy: -583.472554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.472554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.627692 (E_RNA) where: Base-Base interactions energy: -432.555 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.004 local terms energy: -151.392741 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -582.349222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.349222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.731201 (E_RNA) where: Base-Base interactions energy: -427.676 where: short stacking energy: -166.636 Base-Backbone interact. energy: -0.002 local terms energy: -155.053249 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -49.149 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: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -588.204803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.204803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.539968 (E_RNA) where: Base-Base interactions energy: -429.860 where: short stacking energy: -167.301 Base-Backbone interact. energy: -0.000 local terms energy: -158.679154 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -49.331 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: 401 Temperature: 1.100000 Total energy: -585.356231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.356231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.547579 (E_RNA) where: Base-Base interactions energy: -422.617 where: short stacking energy: -162.465 Base-Backbone interact. energy: -0.001 local terms energy: -162.930054 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -577.971550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.971550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.145008 (E_RNA) where: Base-Base interactions energy: -421.583 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.011 local terms energy: -156.551275 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -51.358 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: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -565.831621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.831621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.957669 (E_RNA) where: Base-Base interactions energy: -415.428 where: short stacking energy: -158.514 Base-Backbone interact. energy: -0.001 local terms energy: -151.758915 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -552.529123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.529123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.023842 (E_RNA) where: Base-Base interactions energy: -418.974 where: short stacking energy: -167.573 Base-Backbone interact. energy: -0.029 local terms energy: -134.020749 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -540.116554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.116554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.238594 (E_RNA) where: Base-Base interactions energy: -403.885 where: short stacking energy: -150.739 Base-Backbone interact. energy: -0.122 local terms energy: -136.232125 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -45.703 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: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -545.599943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.599943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.546230 (E_RNA) where: Base-Base interactions energy: -408.531 where: short stacking energy: -158.208 Base-Backbone interact. energy: -0.002 local terms energy: -138.012737 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -47.567 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: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -599.420731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.420731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.686906 (E_RNA) where: Base-Base interactions energy: -434.270 where: short stacking energy: -172.966 Base-Backbone interact. energy: -0.000 local terms energy: -165.416302 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -594.251276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.251276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.446022 (E_RNA) where: Base-Base interactions energy: -438.556 where: short stacking energy: -171.431 Base-Backbone interact. energy: -0.017 local terms energy: -155.873291 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -584.051373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.051373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.250379 (E_RNA) where: Base-Base interactions energy: -428.418 where: short stacking energy: -166.633 Base-Backbone interact. energy: -0.001 local terms energy: -155.831178 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -582.350000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.350000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.669737 (E_RNA) where: Base-Base interactions energy: -422.287 where: short stacking energy: -159.759 Base-Backbone interact. energy: -0.000 local terms energy: -160.382417 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -48.043 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: 402 Temperature: 1.100000 Total energy: -577.836359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.836359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.996924 (E_RNA) where: Base-Base interactions energy: -418.106 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.003 local terms energy: -159.888001 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -574.556779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.556779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.072359 (E_RNA) where: Base-Base interactions energy: -425.990 where: short stacking energy: -165.675 Base-Backbone interact. energy: -0.005 local terms energy: -149.077527 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -564.083512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.083512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.226509 (E_RNA) where: Base-Base interactions energy: -427.210 where: short stacking energy: -165.736 Base-Backbone interact. energy: -0.003 local terms energy: -137.012996 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -49.316 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: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -553.801133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.801133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.094923 (E_RNA) where: Base-Base interactions energy: -410.217 where: short stacking energy: -154.147 Base-Backbone interact. energy: -0.002 local terms energy: -143.875765 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -49.641 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: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -546.641019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.641019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.435017 (E_RNA) where: Base-Base interactions energy: -401.426 where: short stacking energy: -151.215 Base-Backbone interact. energy: -0.279 local terms energy: -145.730162 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -537.211944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.211944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.687414 (E_RNA) where: Base-Base interactions energy: -401.233 where: short stacking energy: -158.887 Base-Backbone interact. energy: -0.304 local terms energy: -136.150738 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -46.056 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: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -605.313285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.313285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.473400 (E_RNA) where: Base-Base interactions energy: -438.473 where: short stacking energy: -170.941 Base-Backbone interact. energy: -0.000 local terms energy: -166.999529 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -591.931183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.931183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.068233 (E_RNA) where: Base-Base interactions energy: -435.366 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.008 local terms energy: -156.694635 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -586.747021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.747021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.784471 (E_RNA) where: Base-Base interactions energy: -431.918 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.002 local terms energy: -154.922763 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -579.005296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.005296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.344272 (E_RNA) where: Base-Base interactions energy: -418.313 where: short stacking energy: -159.449 Base-Backbone interact. energy: -0.008 local terms energy: -161.023108 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -577.945451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.945451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.273822 (E_RNA) where: Base-Base interactions energy: -419.178 where: short stacking energy: -161.265 Base-Backbone interact. energy: -0.001 local terms energy: -159.266884 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -575.007143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.007143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.331543 (E_RNA) where: Base-Base interactions energy: -423.374 where: short stacking energy: -167.462 Base-Backbone interact. energy: -0.001 local terms energy: -151.955919 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -549.991162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.991162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.374744 (E_RNA) where: Base-Base interactions energy: -413.630 where: short stacking energy: -152.728 Base-Backbone interact. energy: -0.002 local terms energy: -136.743274 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -552.694914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.694914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.184426 (E_RNA) where: Base-Base interactions energy: -414.682 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.124 local terms energy: -138.378479 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -46.214 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: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -559.293401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.293401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.870598 (E_RNA) where: Base-Base interactions energy: -412.751 where: short stacking energy: -161.622 Base-Backbone interact. energy: -0.002 local terms energy: -148.384615 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -537.321825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.321825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.547846 (E_RNA) where: Base-Base interactions energy: -399.825 where: short stacking energy: -150.233 Base-Backbone interact. energy: -0.002 local terms energy: -137.721263 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -46.733 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: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -608.940432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.940432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.319947 (E_RNA) where: Base-Base interactions energy: -440.438 where: short stacking energy: -172.935 Base-Backbone interact. energy: -0.002 local terms energy: -168.880014 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -49.464 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: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -603.010528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.010528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.122729 (E_RNA) where: Base-Base interactions energy: -433.894 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.000 local terms energy: -169.228606 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -50.621 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: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -591.990613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.990613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.561231 (E_RNA) where: Base-Base interactions energy: -432.176 where: short stacking energy: -166.779 Base-Backbone interact. energy: -0.122 local terms energy: -160.262679 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -588.366144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.366144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.539046 (E_RNA) where: Base-Base interactions energy: -438.516 where: short stacking energy: -168.859 Base-Backbone interact. energy: -0.123 local terms energy: -150.074101 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -581.340856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.340856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.775713 (E_RNA) where: Base-Base interactions energy: -415.879 where: short stacking energy: -157.456 Base-Backbone interact. energy: -0.001 local terms energy: -165.895427 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -51.168 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: 404 Temperature: 1.150000 Total energy: -577.416909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.416909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.929313 (E_RNA) where: Base-Base interactions energy: -419.707 where: short stacking energy: -162.479 Base-Backbone interact. energy: -0.009 local terms energy: -159.907738 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -554.508978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.508978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.182539 (E_RNA) where: Base-Base interactions energy: -420.138 where: short stacking energy: -164.201 Base-Backbone interact. energy: -0.209 local terms energy: -134.836018 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -559.776679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.776679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.929916 (E_RNA) where: Base-Base interactions energy: -417.229 where: short stacking energy: -158.517 Base-Backbone interact. energy: 2.100 local terms energy: -144.801686 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -535.985631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.985631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.370903 (E_RNA) where: Base-Base interactions energy: -400.621 where: short stacking energy: -151.681 Base-Backbone interact. energy: -0.013 local terms energy: -135.736784 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -13.168 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -46.961 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: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -528.451540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.451540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.921851 (E_RNA) where: Base-Base interactions energy: -401.341 where: short stacking energy: -153.585 Base-Backbone interact. energy: -0.612 local terms energy: -127.224192 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -44.510 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -602.795978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.795978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.795978 (E_RNA) where: Base-Base interactions energy: -435.883 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.001 local terms energy: -166.911927 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -607.964703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.964703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.109944 (E_RNA) where: Base-Base interactions energy: -437.120 where: short stacking energy: -167.301 Base-Backbone interact. energy: -0.000 local terms energy: -170.989851 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -49.863 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: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -580.887713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.887713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.927695 (E_RNA) where: Base-Base interactions energy: -423.229 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.002 local terms energy: -157.696817 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -587.108935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.108935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.626781 (E_RNA) where: Base-Base interactions energy: -427.149 where: short stacking energy: -167.936 Base-Backbone interact. energy: -0.577 local terms energy: -159.900804 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -573.983659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.983659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.063180 (E_RNA) where: Base-Base interactions energy: -424.404 where: short stacking energy: -162.910 Base-Backbone interact. energy: -0.002 local terms energy: -149.656745 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -581.250123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.250123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.422815 (E_RNA) where: Base-Base interactions energy: -431.060 where: short stacking energy: -167.322 Base-Backbone interact. energy: -0.001 local terms energy: -150.362265 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -50.028 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: 405 Temperature: 1.200000 Total energy: -570.108128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.108128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.404426 (E_RNA) where: Base-Base interactions energy: -418.305 where: short stacking energy: -162.268 Base-Backbone interact. energy: -0.001 local terms energy: -152.099027 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -49.647 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: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -548.413919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.413919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.850440 (E_RNA) where: Base-Base interactions energy: -413.774 where: short stacking energy: -154.821 Base-Backbone interact. energy: -0.003 local terms energy: -135.073788 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -549.934129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.934129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.295013 (E_RNA) where: Base-Base interactions energy: -403.711 where: short stacking energy: -151.266 Base-Backbone interact. energy: -0.004 local terms energy: -146.579985 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -47.595 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: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -534.131517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.131517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.692021 (E_RNA) where: Base-Base interactions energy: -392.300 where: short stacking energy: -154.013 Base-Backbone interact. energy: -0.002 local terms energy: -144.605103 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -52.526 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.215 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -603.622316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.622316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.927820 (E_RNA) where: Base-Base interactions energy: -439.236 where: short stacking energy: -168.031 Base-Backbone interact. energy: -0.000 local terms energy: -164.691631 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -50.954 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: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -601.217251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.217251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.315860 (E_RNA) where: Base-Base interactions energy: -439.630 where: short stacking energy: -170.983 Base-Backbone interact. energy: -0.239 local terms energy: -161.447159 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -593.655327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.655327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.889120 (E_RNA) where: Base-Base interactions energy: -429.444 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.008 local terms energy: -164.437250 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -52.758 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -585.220959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.220959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.406385 (E_RNA) where: Base-Base interactions energy: -427.321 where: short stacking energy: -162.252 Base-Backbone interact. energy: -0.002 local terms energy: -158.083125 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -50.374 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: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -579.775982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.775982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.343473 (E_RNA) where: Base-Base interactions energy: -429.519 where: short stacking energy: -164.592 Base-Backbone interact. energy: -0.012 local terms energy: -150.812484 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -562.327675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.327675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.626016 (E_RNA) where: Base-Base interactions energy: -420.849 where: short stacking energy: -160.474 Base-Backbone interact. energy: -0.003 local terms energy: -141.774259 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -555.787073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.787073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.614555 (E_RNA) where: Base-Base interactions energy: -412.215 where: short stacking energy: -159.565 Base-Backbone interact. energy: -0.003 local terms energy: -144.395999 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -46.557 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: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -558.300167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.300167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.523036 (E_RNA) where: Base-Base interactions energy: -406.705 where: short stacking energy: -157.971 Base-Backbone interact. energy: -0.003 local terms energy: -151.815374 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -543.108001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.108001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.473747 (E_RNA) where: Base-Base interactions energy: -407.856 where: short stacking energy: -148.779 Base-Backbone interact. energy: -0.001 local terms energy: -135.615956 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -45.647 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: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -555.529925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.529925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.134967 (E_RNA) where: Base-Base interactions energy: -417.201 where: short stacking energy: -155.844 Base-Backbone interact. energy: -0.043 local terms energy: -138.890795 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -602.174677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.174677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.424264 (E_RNA) where: Base-Base interactions energy: -436.403 where: short stacking energy: -171.189 Base-Backbone interact. energy: -0.002 local terms energy: -166.019677 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -50.505 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: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -598.448073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.448073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.601418 (E_RNA) where: Base-Base interactions energy: -435.332 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.001 local terms energy: -163.451744 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -595.517489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.517489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.677489 (E_RNA) where: Base-Base interactions energy: -439.328 where: short stacking energy: -169.727 Base-Backbone interact. energy: -0.003 local terms energy: -156.775384 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -585.310037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.310037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.491538 (E_RNA) where: Base-Base interactions energy: -424.274 where: short stacking energy: -159.390 Base-Backbone interact. energy: -0.001 local terms energy: -161.217174 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -589.761780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.761780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.878224 (E_RNA) where: Base-Base interactions energy: -433.108 where: short stacking energy: -163.833 Base-Backbone interact. energy: -0.005 local terms energy: -156.765800 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -52.871 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: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -572.088989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.088989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.273227 (E_RNA) where: Base-Base interactions energy: -423.954 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.004 local terms energy: -148.315964 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -552.237341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.237341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.429284 (E_RNA) where: Base-Base interactions energy: -418.838 where: short stacking energy: -159.044 Base-Backbone interact. energy: -0.011 local terms energy: -135.741177 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.161 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -545.699458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.699458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.028404 (E_RNA) where: Base-Base interactions energy: -400.571 where: short stacking energy: -152.939 Base-Backbone interact. energy: -0.004 local terms energy: -145.452615 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -542.040717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.040717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.411305 (E_RNA) where: Base-Base interactions energy: -413.373 where: short stacking energy: -154.742 Base-Backbone interact. energy: -0.061 local terms energy: -128.977432 where: bonds (distance) C4'-P energy: -12.394 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -548.074690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.074690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.704226 (E_RNA) where: Base-Base interactions energy: -410.224 where: short stacking energy: -158.776 Base-Backbone interact. energy: 0.000 local terms energy: -138.480763 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -46.544 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: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -597.124050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.124050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.291797 (E_RNA) where: Base-Base interactions energy: -436.300 where: short stacking energy: -169.897 Base-Backbone interact. energy: -0.001 local terms energy: -161.087824 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -600.310509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.310509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.586176 (E_RNA) where: Base-Base interactions energy: -429.101 where: short stacking energy: -166.160 Base-Backbone interact. energy: -0.002 local terms energy: -171.483801 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -50.691 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: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -597.991778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.991778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.210544 (E_RNA) where: Base-Base interactions energy: -435.397 where: short stacking energy: -171.926 Base-Backbone interact. energy: -0.000 local terms energy: -162.813452 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -52.026 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: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -592.011205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.011205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.180114 (E_RNA) where: Base-Base interactions energy: -438.223 where: short stacking energy: -169.758 Base-Backbone interact. energy: -0.042 local terms energy: -153.915566 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -560.472623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.472623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.987402 (E_RNA) where: Base-Base interactions energy: -415.377 where: short stacking energy: -157.577 Base-Backbone interact. energy: -0.009 local terms energy: -145.601190 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -566.576928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.576928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.886616 (E_RNA) where: Base-Base interactions energy: -408.298 where: short stacking energy: -157.237 Base-Backbone interact. energy: -0.295 local terms energy: -158.293180 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -551.994896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.994896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.537964 (E_RNA) where: Base-Base interactions energy: -407.312 where: short stacking energy: -154.904 Base-Backbone interact. energy: -0.013 local terms energy: -145.212798 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -554.295235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.295235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.628371 (E_RNA) where: Base-Base interactions energy: -409.793 where: short stacking energy: -153.610 Base-Backbone interact. energy: -0.002 local terms energy: -144.834124 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -48.927 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: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -563.046968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.046968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.358552 (E_RNA) where: Base-Base interactions energy: -413.478 where: short stacking energy: -153.635 Base-Backbone interact. energy: -0.239 local terms energy: -149.641599 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -517.224663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.224663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.520967 (E_RNA) where: Base-Base interactions energy: -386.108 where: short stacking energy: -149.861 Base-Backbone interact. energy: -0.004 local terms energy: -135.409583 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -42.254 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: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -606.664457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.664457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.908519 (E_RNA) where: Base-Base interactions energy: -442.054 where: short stacking energy: -171.226 Base-Backbone interact. energy: -0.167 local terms energy: -164.687568 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -51.889 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: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -593.831931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.831931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.998187 (E_RNA) where: Base-Base interactions energy: -436.790 where: short stacking energy: -168.681 Base-Backbone interact. energy: -0.001 local terms energy: -157.206545 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -581.156800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.156800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.550628 (E_RNA) where: Base-Base interactions energy: -424.924 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.005 local terms energy: -156.621452 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -49.536 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: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -573.299938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.299938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.854761 (E_RNA) where: Base-Base interactions energy: -421.569 where: short stacking energy: -161.144 Base-Backbone interact. energy: -0.217 local terms energy: -152.068856 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -581.858453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.858453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.382544 (E_RNA) where: Base-Base interactions energy: -421.166 where: short stacking energy: -160.868 Base-Backbone interact. energy: -0.001 local terms energy: -161.604786 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -550.077913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.077913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.658663 (E_RNA) where: Base-Base interactions energy: -413.131 where: short stacking energy: -157.301 Base-Backbone interact. energy: -0.007 local terms energy: -137.546120 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -554.400965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.400965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.056096 (E_RNA) where: Base-Base interactions energy: -415.855 where: short stacking energy: -162.687 Base-Backbone interact. energy: -0.002 local terms energy: -139.198988 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -46.917 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: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -565.401565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.401565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.048299 (E_RNA) where: Base-Base interactions energy: -416.601 where: short stacking energy: -159.707 Base-Backbone interact. energy: -0.002 local terms energy: -149.445095 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -544.599496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.599496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.833846 (E_RNA) where: Base-Base interactions energy: -405.812 where: short stacking energy: -159.046 Base-Backbone interact. energy: -0.000 local terms energy: -139.021888 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -47.935 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: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -523.247679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.247679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.500393 (E_RNA) where: Base-Base interactions energy: -391.802 where: short stacking energy: -146.746 Base-Backbone interact. energy: -0.004 local terms energy: -131.693591 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -47.316 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: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -604.327382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.327382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.480518 (E_RNA) where: Base-Base interactions energy: -433.739 where: short stacking energy: -169.590 Base-Backbone interact. energy: -0.000 local terms energy: -170.740813 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -600.272492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.272492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.444294 (E_RNA) where: Base-Base interactions energy: -437.021 where: short stacking energy: -169.297 Base-Backbone interact. energy: -0.042 local terms energy: -163.381103 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -588.243244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.243244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.532963 (E_RNA) where: Base-Base interactions energy: -430.518 where: short stacking energy: -163.861 Base-Backbone interact. energy: -0.033 local terms energy: -157.981406 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -49.993 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: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -575.507919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.507919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.574955 (E_RNA) where: Base-Base interactions energy: -420.726 where: short stacking energy: -153.264 Base-Backbone interact. energy: -0.002 local terms energy: -155.286887 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -568.698563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.698563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.020243 (E_RNA) where: Base-Base interactions energy: -415.466 where: short stacking energy: -158.229 Base-Backbone interact. energy: -0.002 local terms energy: -153.552526 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -560.125767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.125767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.634923 (E_RNA) where: Base-Base interactions energy: -415.357 where: short stacking energy: -156.380 Base-Backbone interact. energy: -0.005 local terms energy: -145.272691 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -50.367 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: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -573.995026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.995026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.407746 (E_RNA) where: Base-Base interactions energy: -421.897 where: short stacking energy: -160.011 Base-Backbone interact. energy: -0.001 local terms energy: -152.510506 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -47.592 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: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -541.679142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.679142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.792467 (E_RNA) where: Base-Base interactions energy: -407.116 where: short stacking energy: -155.798 Base-Backbone interact. energy: -0.013 local terms energy: -134.662916 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -546.180192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.180192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.573425 (E_RNA) where: Base-Base interactions energy: -401.461 where: short stacking energy: -156.493 Base-Backbone interact. energy: -0.005 local terms energy: -145.107231 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -531.976276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.976276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.399373 (E_RNA) where: Base-Base interactions energy: -387.923 where: short stacking energy: -149.064 Base-Backbone interact. energy: -0.330 local terms energy: -144.145854 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -598.466498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.466498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.780562 (E_RNA) where: Base-Base interactions energy: -439.113 where: short stacking energy: -168.616 Base-Backbone interact. energy: -0.003 local terms energy: -159.665049 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -49.875 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: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -591.050952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.050952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.125150 (E_RNA) where: Base-Base interactions energy: -432.864 where: short stacking energy: -169.088 Base-Backbone interact. energy: -0.052 local terms energy: -158.208876 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -48.765 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: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -598.104503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.104503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.224686 (E_RNA) where: Base-Base interactions energy: -431.756 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.001 local terms energy: -166.468542 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -48.491 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: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -578.542920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.542920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.970640 (E_RNA) where: Base-Base interactions energy: -426.636 where: short stacking energy: -168.556 Base-Backbone interact. energy: -0.001 local terms energy: -153.178222 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -567.141445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.141445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.734260 (E_RNA) where: Base-Base interactions energy: -411.085 where: short stacking energy: -160.447 Base-Backbone interact. energy: -0.006 local terms energy: -157.099932 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -579.435815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.435815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.782109 (E_RNA) where: Base-Base interactions energy: -416.593 where: short stacking energy: -162.247 Base-Backbone interact. energy: 1.019 local terms energy: -164.208464 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -51.155 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: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -561.739308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.739308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.041998 (E_RNA) where: Base-Base interactions energy: -409.078 where: short stacking energy: -155.885 Base-Backbone interact. energy: -0.050 local terms energy: -152.914101 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -548.391572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.391572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.229973 (E_RNA) where: Base-Base interactions energy: -399.386 where: short stacking energy: -153.494 Base-Backbone interact. energy: -0.307 local terms energy: -153.054863 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.518 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -557.002436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.002436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.446663 (E_RNA) where: Base-Base interactions energy: -419.082 where: short stacking energy: -160.230 Base-Backbone interact. energy: -0.001 local terms energy: -138.363835 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -538.869356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.869356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.183398 (E_RNA) where: Base-Base interactions energy: -403.401 where: short stacking energy: -157.048 Base-Backbone interact. energy: -0.018 local terms energy: -135.764741 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -50.923 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: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -597.026208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.026208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.273348 (E_RNA) where: Base-Base interactions energy: -432.560 where: short stacking energy: -165.612 Base-Backbone interact. energy: -0.001 local terms energy: -164.712506 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -601.742252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.742252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.025825 (E_RNA) where: Base-Base interactions energy: -441.098 where: short stacking energy: -169.681 Base-Backbone interact. energy: -0.001 local terms energy: -160.927198 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -50.364 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: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -590.788388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.788388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.083855 (E_RNA) where: Base-Base interactions energy: -428.643 where: short stacking energy: -165.788 Base-Backbone interact. energy: -0.148 local terms energy: -162.943781 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -52.457 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -579.354048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.354048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.588473 (E_RNA) where: Base-Base interactions energy: -430.236 where: short stacking energy: -168.355 Base-Backbone interact. energy: -0.241 local terms energy: -149.111263 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -51.727 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: 412 Temperature: 1.100000 Total energy: -591.465008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.465008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.686284 (E_RNA) where: Base-Base interactions energy: -427.720 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.017 local terms energy: -163.949257 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -51.201 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: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -573.624947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.624947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.727791 (E_RNA) where: Base-Base interactions energy: -411.736 where: short stacking energy: -156.848 Base-Backbone interact. energy: -0.004 local terms energy: -161.987865 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -50.217 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: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -555.823383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.823383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.897836 (E_RNA) where: Base-Base interactions energy: -414.822 where: short stacking energy: -157.713 Base-Backbone interact. energy: -0.009 local terms energy: -141.067643 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -46.173 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: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -551.307456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.307456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.748471 (E_RNA) where: Base-Base interactions energy: -409.982 where: short stacking energy: -155.750 Base-Backbone interact. energy: -0.157 local terms energy: -141.609287 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -552.277740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.277740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.478308 (E_RNA) where: Base-Base interactions energy: -410.348 where: short stacking energy: -158.755 Base-Backbone interact. energy: -0.053 local terms energy: -142.077432 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -50.347 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: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -542.480597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.480597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.580485 (E_RNA) where: Base-Base interactions energy: -402.617 where: short stacking energy: -151.899 Base-Backbone interact. energy: -0.009 local terms energy: -139.954786 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -47.379 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: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -603.652610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.652610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.856747 (E_RNA) where: Base-Base interactions energy: -435.244 where: short stacking energy: -169.463 Base-Backbone interact. energy: -0.001 local terms energy: -168.611419 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -593.608610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.608610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.714176 (E_RNA) where: Base-Base interactions energy: -432.757 where: short stacking energy: -162.542 Base-Backbone interact. energy: -0.044 local terms energy: -160.913878 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -598.091917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.091917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.617797 (E_RNA) where: Base-Base interactions energy: -434.296 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.122 local terms energy: -164.199277 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -594.131317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.131317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.548516 (E_RNA) where: Base-Base interactions energy: -429.593 where: short stacking energy: -171.321 Base-Backbone interact. energy: -0.042 local terms energy: -164.913420 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -52.717 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -577.378622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.378622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.730752 (E_RNA) where: Base-Base interactions energy: -433.046 where: short stacking energy: -162.656 Base-Backbone interact. energy: -0.005 local terms energy: -144.679654 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -572.432653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.432653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.786044 (E_RNA) where: Base-Base interactions energy: -429.237 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.003 local terms energy: -143.546840 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -561.517052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.517052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.167063 (E_RNA) where: Base-Base interactions energy: -406.374 where: short stacking energy: -159.903 Base-Backbone interact. energy: -0.003 local terms energy: -155.789365 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -49.719 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: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -552.411468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.411468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.732607 (E_RNA) where: Base-Base interactions energy: -410.795 where: short stacking energy: -152.444 Base-Backbone interact. energy: 0.210 local terms energy: -142.148087 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -49.549 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: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -556.758655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.758655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.391760 (E_RNA) where: Base-Base interactions energy: -404.242 where: short stacking energy: -154.040 Base-Backbone interact. energy: -0.001 local terms energy: -153.158213 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -526.968151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.968151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.728649 (E_RNA) where: Base-Base interactions energy: -388.608 where: short stacking energy: -157.215 Base-Backbone interact. energy: -0.003 local terms energy: -140.118457 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -598.799442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.799442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.164109 (E_RNA) where: Base-Base interactions energy: -439.535 where: short stacking energy: -172.368 Base-Backbone interact. energy: -0.001 local terms energy: -159.628309 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -47.385 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: 414 Temperature: 0.950000 Total energy: -584.474641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.474641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.573404 (E_RNA) where: Base-Base interactions energy: -425.522 where: short stacking energy: -158.833 Base-Backbone interact. energy: -0.005 local terms energy: -159.267825 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -590.255399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.255399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.467412 (E_RNA) where: Base-Base interactions energy: -435.948 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.238 local terms energy: -154.281351 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -49.598 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: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -584.930175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.930175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.361977 (E_RNA) where: Base-Base interactions energy: -433.108 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.216 local terms energy: -152.037378 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -49.545 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: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -576.356784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.356784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.756765 (E_RNA) where: Base-Base interactions energy: -423.135 where: short stacking energy: -166.760 Base-Backbone interact. energy: -0.011 local terms energy: -153.610730 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -50.333 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: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -564.717945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.717945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.197692 (E_RNA) where: Base-Base interactions energy: -411.849 where: short stacking energy: -155.153 Base-Backbone interact. energy: 0.232 local terms energy: -154.116395 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -565.025174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.025174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.194226 (E_RNA) where: Base-Base interactions energy: -415.528 where: short stacking energy: -154.773 Base-Backbone interact. energy: -0.002 local terms energy: -149.664428 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -565.189529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.189529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.798554 (E_RNA) where: Base-Base interactions energy: -407.469 where: short stacking energy: -155.095 Base-Backbone interact. energy: -0.001 local terms energy: -158.329304 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -540.519667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.519667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.795324 (E_RNA) where: Base-Base interactions energy: -411.425 where: short stacking energy: -160.185 Base-Backbone interact. energy: -0.003 local terms energy: -129.367543 where: bonds (distance) C4'-P energy: -11.595 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -47.643 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: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -545.228436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.228436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.404822 (E_RNA) where: Base-Base interactions energy: -409.312 where: short stacking energy: -152.662 Base-Backbone interact. energy: -0.002 local terms energy: -136.090827 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -49.100 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: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -599.358956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.358956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.560808 (E_RNA) where: Base-Base interactions energy: -439.411 where: short stacking energy: -172.061 Base-Backbone interact. energy: -0.364 local terms energy: -159.785880 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -598.753972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.753972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.934767 (E_RNA) where: Base-Base interactions energy: -441.316 where: short stacking energy: -170.419 Base-Backbone interact. energy: -0.001 local terms energy: -157.617874 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -588.509748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.509748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.773294 (E_RNA) where: Base-Base interactions energy: -437.999 where: short stacking energy: -171.456 Base-Backbone interact. energy: -0.001 local terms energy: -151.308678 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -581.762440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.762440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.796225 (E_RNA) where: Base-Base interactions energy: -426.084 where: short stacking energy: -168.224 Base-Backbone interact. energy: -0.011 local terms energy: -155.701076 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -577.174741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.174741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.482822 (E_RNA) where: Base-Base interactions energy: -427.885 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.001 local terms energy: -149.596287 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -49.720 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: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -569.122417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.122417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.494679 (E_RNA) where: Base-Base interactions energy: -422.198 where: short stacking energy: -163.665 Base-Backbone interact. energy: -0.013 local terms energy: -147.283861 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -49.685 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: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -561.382065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.382065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.107234 (E_RNA) where: Base-Base interactions energy: -413.932 where: short stacking energy: -160.366 Base-Backbone interact. energy: -0.296 local terms energy: -147.879490 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -47.305 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: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -565.415249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.415249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.673873 (E_RNA) where: Base-Base interactions energy: -430.147 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.124 local terms energy: -135.403055 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -545.251619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.251619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.803033 (E_RNA) where: Base-Base interactions energy: -410.582 where: short stacking energy: -155.853 Base-Backbone interact. energy: -0.014 local terms energy: -135.207601 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -48.006 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: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -528.728721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.728721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.221597 (E_RNA) where: Base-Base interactions energy: -388.242 where: short stacking energy: -142.440 Base-Backbone interact. energy: -0.309 local terms energy: -140.670657 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -48.945 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: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -605.468344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.468344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.629254 (E_RNA) where: Base-Base interactions energy: -436.035 where: short stacking energy: -170.773 Base-Backbone interact. energy: -0.007 local terms energy: -169.586622 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -594.477987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.477987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.576012 (E_RNA) where: Base-Base interactions energy: -438.693 where: short stacking energy: -170.981 Base-Backbone interact. energy: -0.001 local terms energy: -155.881714 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -48.627 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: 416 Temperature: 1.000000 Total energy: -580.781181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.781181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.249270 (E_RNA) where: Base-Base interactions energy: -420.032 where: short stacking energy: -163.152 Base-Backbone interact. energy: -0.001 local terms energy: -161.629994 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -580.726575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.726575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.948899 (E_RNA) where: Base-Base interactions energy: -428.928 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.003 local terms energy: -153.101523 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -572.432233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.432233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.608113 (E_RNA) where: Base-Base interactions energy: -420.360 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.066 local terms energy: -152.182558 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -47.927 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: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -567.327502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.327502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.549616 (E_RNA) where: Base-Base interactions energy: -409.162 where: short stacking energy: -155.031 Base-Backbone interact. energy: -0.010 local terms energy: -158.377872 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -47.837 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: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -550.711138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.711138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.797282 (E_RNA) where: Base-Base interactions energy: -409.836 where: short stacking energy: -150.302 Base-Backbone interact. energy: -0.003 local terms energy: -140.959021 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -47.836 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: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -556.352698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.352698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.565689 (E_RNA) where: Base-Base interactions energy: -410.379 where: short stacking energy: -156.742 Base-Backbone interact. energy: -0.002 local terms energy: -149.296834 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.112 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -552.948161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.948161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.151148 (E_RNA) where: Base-Base interactions energy: -412.847 where: short stacking energy: -156.201 Base-Backbone interact. energy: -0.123 local terms energy: -140.181035 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -13.385 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -553.301331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.301331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.695381 (E_RNA) where: Base-Base interactions energy: -423.548 where: short stacking energy: -164.432 Base-Backbone interact. energy: -0.002 local terms energy: -130.145040 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -49.009 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: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -595.765667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.765667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.203110 (E_RNA) where: Base-Base interactions energy: -432.157 where: short stacking energy: -170.492 Base-Backbone interact. energy: -0.003 local terms energy: -164.043385 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -595.338837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.338837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.404746 (E_RNA) where: Base-Base interactions energy: -446.366 where: short stacking energy: -170.520 Base-Backbone interact. energy: -0.003 local terms energy: -149.036091 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -590.484137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.484137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.661866 (E_RNA) where: Base-Base interactions energy: -432.234 where: short stacking energy: -166.892 Base-Backbone interact. energy: -0.001 local terms energy: -158.426881 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -50.033 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: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -581.338496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.338496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.473342 (E_RNA) where: Base-Base interactions energy: -431.117 where: short stacking energy: -164.899 Base-Backbone interact. energy: 0.166 local terms energy: -150.521807 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -580.045412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.045412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.240220 (E_RNA) where: Base-Base interactions energy: -426.970 where: short stacking energy: -164.009 Base-Backbone interact. energy: -0.001 local terms energy: -155.936587 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.667 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -559.934964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.934964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.045780 (E_RNA) where: Base-Base interactions energy: -422.980 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.001 local terms energy: -137.064403 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -6.480 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -48.389 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: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -574.806957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.806957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.920279 (E_RNA) where: Base-Base interactions energy: -423.486 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.002 local terms energy: -151.432190 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -46.632 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: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -559.835383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.835383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.390895 (E_RNA) where: Base-Base interactions energy: -418.418 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.280 local terms energy: -141.693355 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -47.652 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: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -544.462189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.462189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.867595 (E_RNA) where: Base-Base interactions energy: -400.401 where: short stacking energy: -151.099 Base-Backbone interact. energy: -0.020 local terms energy: -144.827846 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -551.674978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.674978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.108860 (E_RNA) where: Base-Base interactions energy: -412.934 where: short stacking energy: -154.313 Base-Backbone interact. energy: -0.002 local terms energy: -139.172988 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -50.234 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: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -590.698438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.698438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.033182 (E_RNA) where: Base-Base interactions energy: -434.189 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.002 local terms energy: -156.842840 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -48.889 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: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -593.987987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.987987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.231406 (E_RNA) where: Base-Base interactions energy: -435.020 where: short stacking energy: -170.543 Base-Backbone interact. energy: -0.003 local terms energy: -159.208403 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -47.677 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: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -590.438659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.438659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.869506 (E_RNA) where: Base-Base interactions energy: -433.124 where: short stacking energy: -170.619 Base-Backbone interact. energy: -0.160 local terms energy: -157.585801 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -50.415 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: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -579.898885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.898885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.186999 (E_RNA) where: Base-Base interactions energy: -421.829 where: short stacking energy: -159.172 Base-Backbone interact. energy: -0.004 local terms energy: -158.354055 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -50.181 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: 418 Temperature: 1.100000 Total energy: -566.867414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.867414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.181502 (E_RNA) where: Base-Base interactions energy: -410.766 where: short stacking energy: -158.391 Base-Backbone interact. energy: -0.000 local terms energy: -156.415197 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -568.745910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.745910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.282601 (E_RNA) where: Base-Base interactions energy: -418.353 where: short stacking energy: -158.249 Base-Backbone interact. energy: -0.216 local terms energy: -151.072529 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.537 (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: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -579.898742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.898742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.108606 (E_RNA) where: Base-Base interactions energy: -427.390 where: short stacking energy: -170.538 Base-Backbone interact. energy: 0.179 local terms energy: -152.898156 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -548.782540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.782540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.194795 (E_RNA) where: Base-Base interactions energy: -415.048 where: short stacking energy: -157.558 Base-Backbone interact. energy: -0.001 local terms energy: -134.146296 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -47.879 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: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -537.853396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.853396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.411128 (E_RNA) where: Base-Base interactions energy: -403.291 where: short stacking energy: -155.801 Base-Backbone interact. energy: -0.003 local terms energy: -135.116690 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -45.430 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: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -551.373858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.373858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.568815 (E_RNA) where: Base-Base interactions energy: -405.302 where: short stacking energy: -158.230 Base-Backbone interact. energy: -0.008 local terms energy: -146.258892 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -47.699 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: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -602.261629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.261629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.503941 (E_RNA) where: Base-Base interactions energy: -433.064 where: short stacking energy: -164.637 Base-Backbone interact. energy: -0.004 local terms energy: -169.435570 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -50.349 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: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -604.217523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.217523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.486831 (E_RNA) where: Base-Base interactions energy: -434.361 where: short stacking energy: -166.330 Base-Backbone interact. energy: -0.000 local terms energy: -170.126037 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -50.940 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: 419 Temperature: 1.000000 Total energy: -590.806201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.806201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.898310 (E_RNA) where: Base-Base interactions energy: -437.336 where: short stacking energy: -167.764 Base-Backbone interact. energy: -0.002 local terms energy: -153.559531 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -50.289 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: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -570.731615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.731615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.938342 (E_RNA) where: Base-Base interactions energy: -425.121 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.044 local terms energy: -145.773434 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -568.523319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.523319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.673206 (E_RNA) where: Base-Base interactions energy: -417.709 where: short stacking energy: -162.617 Base-Backbone interact. energy: -0.002 local terms energy: -150.962141 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -574.201964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.201964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.491220 (E_RNA) where: Base-Base interactions energy: -416.692 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.240 local terms energy: -157.559793 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -50.410 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: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -558.671895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.671895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.354084 (E_RNA) where: Base-Base interactions energy: -409.147 where: short stacking energy: -155.616 Base-Backbone interact. energy: -0.001 local terms energy: -150.270782 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -550.092214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.092214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.888913 (E_RNA) where: Base-Base interactions energy: -401.015 where: short stacking energy: -157.722 Base-Backbone interact. energy: -0.002 local terms energy: -153.871959 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 4.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -537.443671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.443671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.134384 (E_RNA) where: Base-Base interactions energy: -404.682 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.001 local terms energy: -133.451876 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -45.223 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: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -539.244938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.244938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.553186 (E_RNA) where: Base-Base interactions energy: -398.255 where: short stacking energy: -155.323 Base-Backbone interact. energy: -0.001 local terms energy: -141.297357 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -49.223 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: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -606.791680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.791680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.896214 (E_RNA) where: Base-Base interactions energy: -445.893 where: short stacking energy: -174.173 Base-Backbone interact. energy: -0.045 local terms energy: -160.957599 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -51.097 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: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -600.454746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.454746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.613652 (E_RNA) where: Base-Base interactions energy: -436.471 where: short stacking energy: -172.580 Base-Backbone interact. energy: -0.001 local terms energy: -164.895978 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -585.326133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.326133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.495391 (E_RNA) where: Base-Base interactions energy: -427.463 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.004 local terms energy: -158.027854 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -46.909 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: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -578.200548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.200548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.561568 (E_RNA) where: Base-Base interactions energy: -427.438 where: short stacking energy: -158.145 Base-Backbone interact. energy: -0.035 local terms energy: -151.088609 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -49.384 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: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -573.051891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.051891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.616712 (E_RNA) where: Base-Base interactions energy: -423.961 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.011 local terms energy: -149.644892 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -49.768 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: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -582.895087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.895087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.110288 (E_RNA) where: Base-Base interactions energy: -425.126 where: short stacking energy: -159.593 Base-Backbone interact. energy: -0.157 local terms energy: -157.826931 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -551.529905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.529905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.188332 (E_RNA) where: Base-Base interactions energy: -412.940 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.002 local terms energy: -139.246965 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -48.726 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: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -565.095715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.095715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.684756 (E_RNA) where: Base-Base interactions energy: -413.859 where: short stacking energy: -160.244 Base-Backbone interact. energy: -0.239 local terms energy: -151.587257 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -50.239 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: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -543.852687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.852687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.379194 (E_RNA) where: Base-Base interactions energy: -397.704 where: short stacking energy: -152.383 Base-Backbone interact. energy: -0.007 local terms energy: -146.667704 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -549.423863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.423863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.078551 (E_RNA) where: Base-Base interactions energy: -406.557 where: short stacking energy: -160.614 Base-Backbone interact. energy: -0.006 local terms energy: -143.515537 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -44.752 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: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -600.495588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.495588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.763255 (E_RNA) where: Base-Base interactions energy: -426.566 where: short stacking energy: -162.875 Base-Backbone interact. energy: -0.041 local terms energy: -174.156204 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -602.054159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.054159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.508749 (E_RNA) where: Base-Base interactions energy: -436.625 where: short stacking energy: -169.347 Base-Backbone interact. energy: -0.000 local terms energy: -165.883047 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -580.694724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.694724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.416964 (E_RNA) where: Base-Base interactions energy: -421.883 where: short stacking energy: -162.781 Base-Backbone interact. energy: 0.807 local terms energy: -160.340428 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -50.604 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: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -584.139085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.139085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.550346 (E_RNA) where: Base-Base interactions energy: -432.973 where: short stacking energy: -170.039 Base-Backbone interact. energy: -0.001 local terms energy: -151.576217 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -587.969046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.969046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.141262 (E_RNA) where: Base-Base interactions energy: -430.831 where: short stacking energy: -167.643 Base-Backbone interact. energy: -0.241 local terms energy: -157.068551 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -49.772 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: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -555.297696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.297696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.545042 (E_RNA) where: Base-Base interactions energy: -413.604 where: short stacking energy: -160.732 Base-Backbone interact. energy: -0.018 local terms energy: -141.922880 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -565.299626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.299626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.619372 (E_RNA) where: Base-Base interactions energy: -411.566 where: short stacking energy: -154.953 Base-Backbone interact. energy: -0.005 local terms energy: -154.048688 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -49.390 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: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -557.366070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.366070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.381953 (E_RNA) where: Base-Base interactions energy: -414.454 where: short stacking energy: -153.512 Base-Backbone interact. energy: -0.000 local terms energy: -144.401916 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -542.900090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.900090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.685936 (E_RNA) where: Base-Base interactions energy: -408.204 where: short stacking energy: -152.045 Base-Backbone interact. energy: -0.021 local terms energy: -135.460828 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -45.527 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: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -544.618366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.618366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.373344 (E_RNA) where: Base-Base interactions energy: -410.573 where: short stacking energy: -159.870 Base-Backbone interact. energy: -0.002 local terms energy: -134.798527 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -601.702526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.702526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.795274 (E_RNA) where: Base-Base interactions energy: -438.859 where: short stacking energy: -171.865 Base-Backbone interact. energy: -0.007 local terms energy: -162.929379 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -50.407 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: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -595.168262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.168262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.583337 (E_RNA) where: Base-Base interactions energy: -437.318 where: short stacking energy: -171.333 Base-Backbone interact. energy: -0.002 local terms energy: -158.263054 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -50.169 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: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -585.605804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.605804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.778988 (E_RNA) where: Base-Base interactions energy: -419.064 where: short stacking energy: -161.559 Base-Backbone interact. energy: -0.004 local terms energy: -166.710963 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -50.110 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: 422 Temperature: 1.050000 Total energy: -583.065787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.065787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.222739 (E_RNA) where: Base-Base interactions energy: -429.799 where: short stacking energy: -163.757 Base-Backbone interact. energy: -0.011 local terms energy: -153.412722 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -50.412 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: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -576.961579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.961579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.240428 (E_RNA) where: Base-Base interactions energy: -422.559 where: short stacking energy: -164.949 Base-Backbone interact. energy: -0.004 local terms energy: -154.677119 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -571.533511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.533511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.970969 (E_RNA) where: Base-Base interactions energy: -428.581 where: short stacking energy: -172.864 Base-Backbone interact. energy: -0.001 local terms energy: -143.388512 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -49.370 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: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -562.944662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.944662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.101874 (E_RNA) where: Base-Base interactions energy: -416.513 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.002 local terms energy: -146.587117 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -48.857 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: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -569.180737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.180737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.600963 (E_RNA) where: Base-Base interactions energy: -417.949 where: short stacking energy: -163.405 Base-Backbone interact. energy: -0.005 local terms energy: -151.646188 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -546.913892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.913892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.192065 (E_RNA) where: Base-Base interactions energy: -408.168 where: short stacking energy: -158.282 Base-Backbone interact. energy: -0.001 local terms energy: -139.023143 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -521.750678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.750678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.329043 (E_RNA) where: Base-Base interactions energy: -388.919 where: short stacking energy: -145.451 Base-Backbone interact. energy: -0.051 local terms energy: -134.019246 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -45.452 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -603.313302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.313302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.757683 (E_RNA) where: Base-Base interactions energy: -435.487 where: short stacking energy: -173.106 Base-Backbone interact. energy: -0.001 local terms energy: -168.269991 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -588.190319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.190319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.725652 (E_RNA) where: Base-Base interactions energy: -429.544 where: short stacking energy: -167.360 Base-Backbone interact. energy: -0.004 local terms energy: -159.177426 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -586.624459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.624459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.892479 (E_RNA) where: Base-Base interactions energy: -430.974 where: short stacking energy: -167.076 Base-Backbone interact. energy: -0.002 local terms energy: -155.916471 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -49.428 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: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -578.092130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.092130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.568582 (E_RNA) where: Base-Base interactions energy: -431.911 where: short stacking energy: -168.139 Base-Backbone interact. energy: -0.000 local terms energy: -146.657407 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -49.710 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: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -572.060177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.060177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.258214 (E_RNA) where: Base-Base interactions energy: -425.504 where: short stacking energy: -161.843 Base-Backbone interact. energy: -0.005 local terms energy: -146.749090 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -569.876700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.876700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.280175 (E_RNA) where: Base-Base interactions energy: -419.560 where: short stacking energy: -158.540 Base-Backbone interact. energy: -0.003 local terms energy: -155.380354 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.664 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -567.454858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.454858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.910348 (E_RNA) where: Base-Base interactions energy: -420.162 where: short stacking energy: -154.978 Base-Backbone interact. energy: -0.005 local terms energy: -147.961192 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -558.534348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.534348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.115242 (E_RNA) where: Base-Base interactions energy: -399.936 where: short stacking energy: -152.902 Base-Backbone interact. energy: -0.001 local terms energy: -159.178777 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -533.204806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.204806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.786249 (E_RNA) where: Base-Base interactions energy: -396.105 where: short stacking energy: -153.576 Base-Backbone interact. energy: -0.312 local terms energy: -137.369412 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -531.777983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.777983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.488810 (E_RNA) where: Base-Base interactions energy: -404.147 where: short stacking energy: -153.791 Base-Backbone interact. energy: -0.212 local terms energy: -128.206787 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -600.677262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.677262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.174321 (E_RNA) where: Base-Base interactions energy: -438.251 where: short stacking energy: -170.465 Base-Backbone interact. energy: -0.001 local terms energy: -162.922888 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -590.580934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.580934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.783177 (E_RNA) where: Base-Base interactions energy: -431.870 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.046 local terms energy: -158.867220 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -46.627 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: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -585.794063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.794063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.969221 (E_RNA) where: Base-Base interactions energy: -428.077 where: short stacking energy: -165.125 Base-Backbone interact. energy: -0.000 local terms energy: -157.891939 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -581.735666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.735666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.033402 (E_RNA) where: Base-Base interactions energy: -428.443 where: short stacking energy: -168.930 Base-Backbone interact. energy: -0.007 local terms energy: -153.895538 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -572.753397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.753397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.097021 (E_RNA) where: Base-Base interactions energy: -424.170 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.003 local terms energy: -149.741317 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -570.301451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.301451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.514984 (E_RNA) where: Base-Base interactions energy: -426.210 where: short stacking energy: -162.926 Base-Backbone interact. energy: 0.969 local terms energy: -145.273466 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -50.866 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: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -567.600147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.600147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.817492 (E_RNA) where: Base-Base interactions energy: -421.922 where: short stacking energy: -161.710 Base-Backbone interact. energy: -0.004 local terms energy: -145.891519 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -556.042559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.042559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.382827 (E_RNA) where: Base-Base interactions energy: -411.362 where: short stacking energy: -155.582 Base-Backbone interact. energy: -0.001 local terms energy: -145.019698 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -48.513 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: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -540.258856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.258856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.009281 (E_RNA) where: Base-Base interactions energy: -396.254 where: short stacking energy: -154.866 Base-Backbone interact. energy: -0.099 local terms energy: -144.655907 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -49.908 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: 424 Temperature: 1.350000 Total energy: -551.665898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.665898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.248173 (E_RNA) where: Base-Base interactions energy: -415.707 where: short stacking energy: -165.271 Base-Backbone interact. energy: -0.001 local terms energy: -136.540178 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -48.010 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: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -605.152919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.152919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.264010 (E_RNA) where: Base-Base interactions energy: -441.329 where: short stacking energy: -174.120 Base-Backbone interact. energy: -0.166 local terms energy: -163.769076 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -594.049605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.049605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.317755 (E_RNA) where: Base-Base interactions energy: -430.440 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.045 local terms energy: -163.832898 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -589.504356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.504356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.547426 (E_RNA) where: Base-Base interactions energy: -432.226 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.016 local terms energy: -157.305257 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -582.827092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.827092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.035002 (E_RNA) where: Base-Base interactions energy: -430.122 where: short stacking energy: -169.984 Base-Backbone interact. energy: -0.041 local terms energy: -152.885594 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -575.648170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.648170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.315850 (E_RNA) where: Base-Base interactions energy: -427.975 where: short stacking energy: -167.755 Base-Backbone interact. energy: -0.002 local terms energy: -148.730732 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -561.531306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.531306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.048879 (E_RNA) where: Base-Base interactions energy: -412.739 where: short stacking energy: -160.427 Base-Backbone interact. energy: -0.003 local terms energy: -149.306863 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -48.292 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: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -559.852704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.852704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.239959 (E_RNA) where: Base-Base interactions energy: -419.659 where: short stacking energy: -160.722 Base-Backbone interact. energy: -0.008 local terms energy: -140.573698 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -47.493 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: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -553.450354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.450354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.550278 (E_RNA) where: Base-Base interactions energy: -413.252 where: short stacking energy: -156.327 Base-Backbone interact. energy: -0.632 local terms energy: -139.666103 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -528.497831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.497831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.951918 (E_RNA) where: Base-Base interactions energy: -384.708 where: short stacking energy: -138.134 Base-Backbone interact. energy: -0.949 local terms energy: -143.295363 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -50.662 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: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -544.548821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.548821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.978806 (E_RNA) where: Base-Base interactions energy: -405.059 where: short stacking energy: -155.207 Base-Backbone interact. energy: 0.407 local terms energy: -140.326729 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -605.193604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.193604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.410717 (E_RNA) where: Base-Base interactions energy: -440.728 where: short stacking energy: -171.026 Base-Backbone interact. energy: -0.244 local terms energy: -164.438428 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -602.421351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.421351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.826173 (E_RNA) where: Base-Base interactions energy: -436.888 where: short stacking energy: -170.730 Base-Backbone interact. energy: -0.004 local terms energy: -165.933618 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -49.672 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: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -593.278788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.278788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.614862 (E_RNA) where: Base-Base interactions energy: -429.027 where: short stacking energy: -165.440 Base-Backbone interact. energy: -0.138 local terms energy: -164.449809 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -589.140561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.140561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.272644 (E_RNA) where: Base-Base interactions energy: -434.319 where: short stacking energy: -169.223 Base-Backbone interact. energy: -0.042 local terms energy: -156.294993 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -581.115430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.115430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.618325 (E_RNA) where: Base-Base interactions energy: -430.616 where: short stacking energy: -161.477 Base-Backbone interact. energy: -0.001 local terms energy: -151.001022 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -48.623 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: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -575.304606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.304606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.738835 (E_RNA) where: Base-Base interactions energy: -423.501 where: short stacking energy: -163.804 Base-Backbone interact. energy: -0.002 local terms energy: -152.236139 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -571.224539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.224539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.494761 (E_RNA) where: Base-Base interactions energy: -424.512 where: short stacking energy: -168.152 Base-Backbone interact. energy: -0.003 local terms energy: -146.979782 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -51.549 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: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -556.110221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.110221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.153328 (E_RNA) where: Base-Base interactions energy: -419.391 where: short stacking energy: -157.316 Base-Backbone interact. energy: -0.004 local terms energy: -136.758380 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -49.664 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: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -560.394016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.394016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.772738 (E_RNA) where: Base-Base interactions energy: -407.059 where: short stacking energy: -155.423 Base-Backbone interact. energy: -0.001 local terms energy: -153.712682 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -51.591 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: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -535.752413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.752413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.033430 (E_RNA) where: Base-Base interactions energy: -407.843 where: short stacking energy: -150.859 Base-Backbone interact. energy: 0.821 local terms energy: -129.011310 where: bonds (distance) C4'-P energy: -11.827 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -607.476646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.476646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.596487 (E_RNA) where: Base-Base interactions energy: -449.741 where: short stacking energy: -178.188 Base-Backbone interact. energy: -0.004 local terms energy: -157.851342 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -596.665223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.665223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.854395 (E_RNA) where: Base-Base interactions energy: -435.787 where: short stacking energy: -170.419 Base-Backbone interact. energy: -0.000 local terms energy: -161.067049 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -594.816394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.816394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.310502 (E_RNA) where: Base-Base interactions energy: -437.836 where: short stacking energy: -171.253 Base-Backbone interact. energy: -0.001 local terms energy: -157.473533 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -585.909562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.909562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.026471 (E_RNA) where: Base-Base interactions energy: -429.878 where: short stacking energy: -167.258 Base-Backbone interact. energy: -0.172 local terms energy: -155.976268 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -579.821765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.821765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.973432 (E_RNA) where: Base-Base interactions energy: -427.216 where: short stacking energy: -163.058 Base-Backbone interact. energy: -0.003 local terms energy: -152.754562 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -572.724504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.724504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.834778 (E_RNA) where: Base-Base interactions energy: -419.117 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.000 local terms energy: -153.717341 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -49.950 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: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -558.709041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.709041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.029260 (E_RNA) where: Base-Base interactions energy: -421.739 where: short stacking energy: -163.326 Base-Backbone interact. energy: -0.012 local terms energy: -137.277884 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -49.607 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: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -545.671174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.671174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.779951 (E_RNA) where: Base-Base interactions energy: -397.449 where: short stacking energy: -156.053 Base-Backbone interact. energy: -0.049 local terms energy: -148.281137 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -48.913 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: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -546.030024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.030024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.361637 (E_RNA) where: Base-Base interactions energy: -413.341 where: short stacking energy: -158.717 Base-Backbone interact. energy: -0.002 local terms energy: -133.018520 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -46.899 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: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -536.271328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.271328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.514115 (E_RNA) where: Base-Base interactions energy: -398.365 where: short stacking energy: -142.784 Base-Backbone interact. energy: -0.170 local terms energy: -137.979112 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -48.461 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: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -599.220841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.220841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.616376 (E_RNA) where: Base-Base interactions energy: -438.089 where: short stacking energy: -169.204 Base-Backbone interact. energy: -0.002 local terms energy: -161.525459 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -50.926 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: 428 Temperature: 0.950000 Total energy: -604.029410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.029410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.134880 (E_RNA) where: Base-Base interactions energy: -440.747 where: short stacking energy: -173.463 Base-Backbone interact. energy: -0.000 local terms energy: -163.386947 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -587.580922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.580922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.904040 (E_RNA) where: Base-Base interactions energy: -424.178 where: short stacking energy: -163.997 Base-Backbone interact. energy: -0.001 local terms energy: -163.725220 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -50.212 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: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -599.685206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.685206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.846972 (E_RNA) where: Base-Base interactions energy: -435.420 where: short stacking energy: -168.302 Base-Backbone interact. energy: -0.000 local terms energy: -165.665972 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -592.587060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.587060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.644649 (E_RNA) where: Base-Base interactions energy: -421.294 where: short stacking energy: -158.097 Base-Backbone interact. energy: -0.000 local terms energy: -171.350817 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -50.154 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: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -571.458117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.458117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.206390 (E_RNA) where: Base-Base interactions energy: -423.334 where: short stacking energy: -159.948 Base-Backbone interact. energy: -0.042 local terms energy: -148.830874 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -48.472 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: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -554.041707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.041707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.331645 (E_RNA) where: Base-Base interactions energy: -413.932 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.002 local terms energy: -140.397614 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -550.474965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.474965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.642352 (E_RNA) where: Base-Base interactions energy: -411.997 where: short stacking energy: -156.276 Base-Backbone interact. energy: -0.002 local terms energy: -139.245710 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -551.455471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.455471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.936537 (E_RNA) where: Base-Base interactions energy: -414.350 where: short stacking energy: -160.044 Base-Backbone interact. energy: -0.002 local terms energy: -137.584945 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -50.334 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: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -542.369730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.369730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.719197 (E_RNA) where: Base-Base interactions energy: -395.241 where: short stacking energy: -150.362 Base-Backbone interact. energy: -0.217 local terms energy: -147.261762 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -597.634925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.634925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.719602 (E_RNA) where: Base-Base interactions energy: -438.879 where: short stacking energy: -169.238 Base-Backbone interact. energy: -0.003 local terms energy: -158.837144 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -591.533898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.533898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.642285 (E_RNA) where: Base-Base interactions energy: -434.512 where: short stacking energy: -167.458 Base-Backbone interact. energy: -0.000 local terms energy: -157.129908 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -596.009020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.009020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.092694 (E_RNA) where: Base-Base interactions energy: -425.645 where: short stacking energy: -166.999 Base-Backbone interact. energy: -0.002 local terms energy: -170.445792 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -51.966 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: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -590.351853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.351853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.488827 (E_RNA) where: Base-Base interactions energy: -433.144 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.001 local terms energy: -157.344101 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -52.966 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: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -568.834979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.834979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.060281 (E_RNA) where: Base-Base interactions energy: -423.975 where: short stacking energy: -158.874 Base-Backbone interact. energy: -0.001 local terms energy: -145.309882 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -573.273782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.273782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.701085 (E_RNA) where: Base-Base interactions energy: -421.930 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.006 local terms energy: -151.765135 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -49.535 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: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -561.985848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.985848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.160359 (E_RNA) where: Base-Base interactions energy: -408.632 where: short stacking energy: -162.848 Base-Backbone interact. energy: -0.003 local terms energy: -154.525488 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -552.005423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.005423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.280043 (E_RNA) where: Base-Base interactions energy: -411.315 where: short stacking energy: -153.463 Base-Backbone interact. energy: -0.261 local terms energy: -140.703436 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -49.460 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: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -543.079332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.079332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.229660 (E_RNA) where: Base-Base interactions energy: -408.975 where: short stacking energy: -155.086 Base-Backbone interact. energy: -0.001 local terms energy: -134.253397 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -48.853 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: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -527.542823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.542823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.068252 (E_RNA) where: Base-Base interactions energy: -397.682 where: short stacking energy: -152.002 Base-Backbone interact. energy: -0.062 local terms energy: -130.323864 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -44.751 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -601.178313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.178313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.664293 (E_RNA) where: Base-Base interactions energy: -435.042 where: short stacking energy: -170.376 Base-Backbone interact. energy: -0.076 local terms energy: -166.546516 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -51.955 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: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -588.918140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.918140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.272082 (E_RNA) where: Base-Base interactions energy: -431.441 where: short stacking energy: -167.455 Base-Backbone interact. energy: -0.000 local terms energy: -157.830881 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -596.932879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.932879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.991839 (E_RNA) where: Base-Base interactions energy: -436.726 where: short stacking energy: -169.581 Base-Backbone interact. energy: -0.305 local terms energy: -159.960270 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -51.444 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: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -585.594908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.594908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.783809 (E_RNA) where: Base-Base interactions energy: -429.001 where: short stacking energy: -164.718 Base-Backbone interact. energy: -0.004 local terms energy: -157.783116 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -580.893295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.893295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.126274 (E_RNA) where: Base-Base interactions energy: -427.585 where: short stacking energy: -167.667 Base-Backbone interact. energy: -0.001 local terms energy: -153.540669 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -571.422875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.422875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.704022 (E_RNA) where: Base-Base interactions energy: -421.273 where: short stacking energy: -165.373 Base-Backbone interact. energy: -0.240 local terms energy: -150.191084 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -572.322012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.322012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.475060 (E_RNA) where: Base-Base interactions energy: -415.869 where: short stacking energy: -157.218 Base-Backbone interact. energy: -0.282 local terms energy: -156.324439 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -49.547 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: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -546.952765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.952765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.473613 (E_RNA) where: Base-Base interactions energy: -408.577 where: short stacking energy: -149.762 Base-Backbone interact. energy: -0.001 local terms energy: -138.896066 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -537.138966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.138966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.730142 (E_RNA) where: Base-Base interactions energy: -394.493 where: short stacking energy: -153.552 Base-Backbone interact. energy: -0.017 local terms energy: -143.220222 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -535.629224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.629224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.587676 (E_RNA) where: Base-Base interactions energy: -392.611 where: short stacking energy: -154.693 Base-Backbone interact. energy: -0.288 local terms energy: -143.689456 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -45.599 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: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -601.349455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.349455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.417339 (E_RNA) where: Base-Base interactions energy: -439.461 where: short stacking energy: -170.072 Base-Backbone interact. energy: -0.001 local terms energy: -161.955768 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -50.115 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: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -596.474194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.474194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.610985 (E_RNA) where: Base-Base interactions energy: -429.146 where: short stacking energy: -167.628 Base-Backbone interact. energy: -0.001 local terms energy: -167.463539 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -596.616903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.616903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.675386 (E_RNA) where: Base-Base interactions energy: -435.775 where: short stacking energy: -168.984 Base-Backbone interact. energy: -0.001 local terms energy: -160.900127 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -594.982155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.982155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.270755 (E_RNA) where: Base-Base interactions energy: -439.739 where: short stacking energy: -169.230 Base-Backbone interact. energy: -0.001 local terms energy: -155.529949 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -572.181782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.181782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.515442 (E_RNA) where: Base-Base interactions energy: -426.779 where: short stacking energy: -166.052 Base-Backbone interact. energy: -0.001 local terms energy: -150.628004 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.892 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -562.746485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.746485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.189923 (E_RNA) where: Base-Base interactions energy: -420.661 where: short stacking energy: -162.249 Base-Backbone interact. energy: -0.008 local terms energy: -142.520833 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -554.279068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.279068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.747317 (E_RNA) where: Base-Base interactions energy: -412.194 where: short stacking energy: -157.775 Base-Backbone interact. energy: -0.487 local terms energy: -143.538735 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -548.987344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.987344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.399458 (E_RNA) where: Base-Base interactions energy: -409.008 where: short stacking energy: -158.125 Base-Backbone interact. energy: -0.002 local terms energy: -140.388792 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -49.232 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: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -553.975945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.975945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.140896 (E_RNA) where: Base-Base interactions energy: -409.128 where: short stacking energy: -153.466 Base-Backbone interact. energy: -0.094 local terms energy: -144.918014 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -523.075854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.075854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.666922 (E_RNA) where: Base-Base interactions energy: -387.771 where: short stacking energy: -151.982 Base-Backbone interact. energy: -0.005 local terms energy: -135.891526 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -45.230 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: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -603.445891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.445891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.594267 (E_RNA) where: Base-Base interactions energy: -441.378 where: short stacking energy: -167.805 Base-Backbone interact. energy: -0.013 local terms energy: -162.203436 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -601.158218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.158218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.187017 (E_RNA) where: Base-Base interactions energy: -438.184 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.004 local terms energy: -162.999306 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -52.415 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -597.312616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.312616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.545588 (E_RNA) where: Base-Base interactions energy: -440.155 where: short stacking energy: -170.974 Base-Backbone interact. energy: -0.001 local terms energy: -157.389884 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -584.311341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.311341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.461452 (E_RNA) where: Base-Base interactions energy: -427.588 where: short stacking energy: -164.889 Base-Backbone interact. energy: -0.007 local terms energy: -156.867041 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -570.293571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.293571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.371339 (E_RNA) where: Base-Base interactions energy: -417.016 where: short stacking energy: -162.152 Base-Backbone interact. energy: -0.006 local terms energy: -153.348841 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -49.106 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: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -574.062650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.062650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.263014 (E_RNA) where: Base-Base interactions energy: -430.237 where: short stacking energy: -164.947 Base-Backbone interact. energy: 1.015 local terms energy: -146.396950 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -567.108656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.108656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.789902 (E_RNA) where: Base-Base interactions energy: -420.665 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.006 local terms energy: -147.119166 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -546.082242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.082242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.686177 (E_RNA) where: Base-Base interactions energy: -404.545 where: short stacking energy: -157.219 Base-Backbone interact. energy: -0.004 local terms energy: -143.137429 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -556.559713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.559713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.074160 (E_RNA) where: Base-Base interactions energy: -414.098 where: short stacking energy: -156.327 Base-Backbone interact. energy: -0.123 local terms energy: -142.853925 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -537.929076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.929076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.356279 (E_RNA) where: Base-Base interactions energy: -397.811 where: short stacking energy: -150.853 Base-Backbone interact. energy: -0.003 local terms energy: -140.542626 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -44.509 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -608.062287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.062287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.162586 (E_RNA) where: Base-Base interactions energy: -442.700 where: short stacking energy: -168.767 Base-Backbone interact. energy: -0.003 local terms energy: -165.460097 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -596.737740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.737740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.861797 (E_RNA) where: Base-Base interactions energy: -429.212 where: short stacking energy: -167.665 Base-Backbone interact. energy: -0.001 local terms energy: -168.848869 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -592.569655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.569655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.003877 (E_RNA) where: Base-Base interactions energy: -421.799 where: short stacking energy: -161.166 Base-Backbone interact. energy: -0.000 local terms energy: -171.405257 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -580.079421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.079421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.252235 (E_RNA) where: Base-Base interactions energy: -430.236 where: short stacking energy: -167.433 Base-Backbone interact. energy: -0.003 local terms energy: -150.013913 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -52.733 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: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -572.416918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.416918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.018617 (E_RNA) where: Base-Base interactions energy: -420.552 where: short stacking energy: -162.902 Base-Backbone interact. energy: -0.002 local terms energy: -152.464520 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -47.961 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: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -576.612691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.612691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.851875 (E_RNA) where: Base-Base interactions energy: -423.047 where: short stacking energy: -160.195 Base-Backbone interact. energy: -0.001 local terms energy: -153.803906 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -50.410 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: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -557.613363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.613363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.202900 (E_RNA) where: Base-Base interactions energy: -412.137 where: short stacking energy: -157.774 Base-Backbone interact. energy: -0.004 local terms energy: -147.317803 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -547.865026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.865026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.327944 (E_RNA) where: Base-Base interactions energy: -419.953 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.003 local terms energy: -128.372043 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -539.500154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.500154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.869805 (E_RNA) where: Base-Base interactions energy: -406.130 where: short stacking energy: -160.124 Base-Backbone interact. energy: -0.004 local terms energy: -133.735802 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -45.976 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: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -539.314466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.314466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.986886 (E_RNA) where: Base-Base interactions energy: -400.837 where: short stacking energy: -156.052 Base-Backbone interact. energy: -0.001 local terms energy: -139.149369 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -46.338 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: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -600.240971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.240971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.294494 (E_RNA) where: Base-Base interactions energy: -438.736 where: short stacking energy: -165.751 Base-Backbone interact. energy: -0.042 local terms energy: -161.516676 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -50.864 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: 434 Temperature: 0.950000 Total energy: -588.975931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.975931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.295252 (E_RNA) where: Base-Base interactions energy: -430.578 where: short stacking energy: -168.052 Base-Backbone interact. energy: -0.314 local terms energy: -158.404128 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -23.620 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: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -581.998120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.998120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.046170 (E_RNA) where: Base-Base interactions energy: -426.102 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.000 local terms energy: -155.943463 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -48.204 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: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -584.869396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.869396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.378377 (E_RNA) where: Base-Base interactions energy: -435.643 where: short stacking energy: -165.756 Base-Backbone interact. energy: -0.005 local terms energy: -149.730586 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -49.096 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: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -577.721550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.721550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.282071 (E_RNA) where: Base-Base interactions energy: -422.793 where: short stacking energy: -160.580 Base-Backbone interact. energy: -0.002 local terms energy: -155.487368 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -51.084 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: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -561.933490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.933490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.978490 (E_RNA) where: Base-Base interactions energy: -420.624 where: short stacking energy: -162.532 Base-Backbone interact. energy: -0.004 local terms energy: -142.349731 where: bonds (distance) C4'-P energy: -11.545 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -559.713376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.713376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.237489 (E_RNA) where: Base-Base interactions energy: -417.265 where: short stacking energy: -162.115 Base-Backbone interact. energy: -0.036 local terms energy: -142.936565 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -47.370 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: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -541.884085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.884085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.402795 (E_RNA) where: Base-Base interactions energy: -407.946 where: short stacking energy: -150.237 Base-Backbone interact. energy: -0.297 local terms energy: -134.160357 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -546.658719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.658719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.150110 (E_RNA) where: Base-Base interactions energy: -406.618 where: short stacking energy: -157.913 Base-Backbone interact. energy: -0.001 local terms energy: -140.531076 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -538.741842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.741842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.194958 (E_RNA) where: Base-Base interactions energy: -406.735 where: short stacking energy: -159.853 Base-Backbone interact. energy: 3.444 local terms energy: -136.681047 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -600.015310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.015310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.313219 (E_RNA) where: Base-Base interactions energy: -439.445 where: short stacking energy: -173.381 Base-Backbone interact. energy: -0.000 local terms energy: -160.867495 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -49.945 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: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -596.339478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.339478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.453491 (E_RNA) where: Base-Base interactions energy: -437.709 where: short stacking energy: -169.935 Base-Backbone interact. energy: -0.009 local terms energy: -158.735488 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -583.874773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.874773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.954118 (E_RNA) where: Base-Base interactions energy: -425.823 where: short stacking energy: -159.491 Base-Backbone interact. energy: -0.084 local terms energy: -158.046684 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -588.704336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.704336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.169181 (E_RNA) where: Base-Base interactions energy: -421.228 where: short stacking energy: -160.685 Base-Backbone interact. energy: -0.000 local terms energy: -167.941362 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -590.063056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.063056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.404142 (E_RNA) where: Base-Base interactions energy: -437.307 where: short stacking energy: -168.218 Base-Backbone interact. energy: -0.003 local terms energy: -153.093915 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -580.184152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.184152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.559409 (E_RNA) where: Base-Base interactions energy: -426.277 where: short stacking energy: -164.827 Base-Backbone interact. energy: -0.219 local terms energy: -154.064202 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -49.951 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: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -555.984603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.984603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.581130 (E_RNA) where: Base-Base interactions energy: -412.564 where: short stacking energy: -161.437 Base-Backbone interact. energy: -0.001 local terms energy: -144.015976 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -554.427161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.427161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.187917 (E_RNA) where: Base-Base interactions energy: -407.223 where: short stacking energy: -154.068 Base-Backbone interact. energy: -0.240 local terms energy: -147.724793 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -556.634836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.634836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.309416 (E_RNA) where: Base-Base interactions energy: -407.258 where: short stacking energy: -158.419 Base-Backbone interact. energy: -0.005 local terms energy: -150.047128 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -47.121 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: 435 Temperature: 1.350000 Total energy: -531.855859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.855859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.873542 (E_RNA) where: Base-Base interactions energy: -400.836 where: short stacking energy: -150.218 Base-Backbone interact. energy: -0.001 local terms energy: -132.794435 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -607.979512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.979512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.285113 (E_RNA) where: Base-Base interactions energy: -440.107 where: short stacking energy: -171.153 Base-Backbone interact. energy: -0.001 local terms energy: -168.176490 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -593.797720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.797720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.208798 (E_RNA) where: Base-Base interactions energy: -433.634 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.041 local terms energy: -160.532949 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -594.405054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.405054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.471167 (E_RNA) where: Base-Base interactions energy: -437.423 where: short stacking energy: -169.004 Base-Backbone interact. energy: -0.001 local terms energy: -157.047312 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -590.651069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.651069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.364628 (E_RNA) where: Base-Base interactions energy: -431.174 where: short stacking energy: -167.919 Base-Backbone interact. energy: -0.002 local terms energy: -160.188341 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -50.339 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: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -571.612464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.612464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.820966 (E_RNA) where: Base-Base interactions energy: -422.300 where: short stacking energy: -163.921 Base-Backbone interact. energy: -0.006 local terms energy: -149.515563 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -47.795 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: 436 Temperature: 1.150000 Total energy: -582.911648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.911648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.357649 (E_RNA) where: Base-Base interactions energy: -423.793 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.001 local terms energy: -159.563772 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -556.247546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.247546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.721588 (E_RNA) where: Base-Base interactions energy: -408.656 where: short stacking energy: -154.189 Base-Backbone interact. energy: -0.576 local terms energy: -147.489243 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -548.799123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.799123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.146461 (E_RNA) where: Base-Base interactions energy: -410.178 where: short stacking energy: -157.661 Base-Backbone interact. energy: -0.002 local terms energy: -138.966601 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -47.353 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: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -553.192590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.192590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.598899 (E_RNA) where: Base-Base interactions energy: -406.160 where: short stacking energy: -150.939 Base-Backbone interact. energy: -0.004 local terms energy: -148.004359 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -537.993095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.993095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.311146 (E_RNA) where: Base-Base interactions energy: -406.856 where: short stacking energy: -158.496 Base-Backbone interact. energy: -0.003 local terms energy: -131.451856 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -47.282 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: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -596.886679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.886679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.167113 (E_RNA) where: Base-Base interactions energy: -442.275 where: short stacking energy: -170.157 Base-Backbone interact. energy: -0.000 local terms energy: -154.891386 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -51.011 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: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -589.743520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.743520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.408254 (E_RNA) where: Base-Base interactions energy: -424.506 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.002 local terms energy: -165.899728 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -49.264 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: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -595.157902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.157902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.546766 (E_RNA) where: Base-Base interactions energy: -435.021 where: short stacking energy: -169.751 Base-Backbone interact. energy: -0.001 local terms energy: -160.525235 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -583.384941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.384941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.565733 (E_RNA) where: Base-Base interactions energy: -424.703 where: short stacking energy: -165.900 Base-Backbone interact. energy: -0.213 local terms energy: -159.035464 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -569.778799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.778799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.990642 (E_RNA) where: Base-Base interactions energy: -420.359 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.002 local terms energy: -149.630135 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -47.076 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: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -573.534178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.534178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.815706 (E_RNA) where: Base-Base interactions energy: -419.346 where: short stacking energy: -154.309 Base-Backbone interact. energy: -0.023 local terms energy: -154.446482 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -566.344104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.344104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.680540 (E_RNA) where: Base-Base interactions energy: -416.285 where: short stacking energy: -163.404 Base-Backbone interact. energy: -0.166 local terms energy: -150.230357 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -566.164930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.164930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.810999 (E_RNA) where: Base-Base interactions energy: -416.375 where: short stacking energy: -158.072 Base-Backbone interact. energy: -0.002 local terms energy: -150.433401 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -49.932 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: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -535.944451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.944451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.483993 (E_RNA) where: Base-Base interactions energy: -407.230 where: short stacking energy: -158.213 Base-Backbone interact. energy: -0.001 local terms energy: -129.252345 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -44.634 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -546.352615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.352615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.310270 (E_RNA) where: Base-Base interactions energy: -403.775 where: short stacking energy: -157.019 Base-Backbone interact. energy: -0.001 local terms energy: -143.534345 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -48.185 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: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -607.174138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.174138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.632062 (E_RNA) where: Base-Base interactions energy: -435.050 where: short stacking energy: -173.707 Base-Backbone interact. energy: -0.413 local terms energy: -172.169316 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -53.080 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -594.502091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.502091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.682417 (E_RNA) where: Base-Base interactions energy: -442.302 where: short stacking energy: -167.429 Base-Backbone interact. energy: -0.005 local terms energy: -152.375573 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -597.882140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.882140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.216764 (E_RNA) where: Base-Base interactions energy: -433.520 where: short stacking energy: -169.798 Base-Backbone interact. energy: -0.001 local terms energy: -164.695789 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -580.368276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.368276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.413632 (E_RNA) where: Base-Base interactions energy: -435.687 where: short stacking energy: -168.898 Base-Backbone interact. energy: -0.068 local terms energy: -144.657957 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -575.061678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.061678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.159917 (E_RNA) where: Base-Base interactions energy: -424.543 where: short stacking energy: -159.451 Base-Backbone interact. energy: -0.011 local terms energy: -150.605451 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -50.074 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: 438 Temperature: 1.150000 Total energy: -582.657887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.657887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.866322 (E_RNA) where: Base-Base interactions energy: -428.664 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.212 local terms energy: -154.311048 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -565.072265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.072265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.446911 (E_RNA) where: Base-Base interactions energy: -414.074 where: short stacking energy: -156.586 Base-Backbone interact. energy: -0.002 local terms energy: -151.370805 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -559.276635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.276635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.907174 (E_RNA) where: Base-Base interactions energy: -411.873 where: short stacking energy: -158.140 Base-Backbone interact. energy: -0.006 local terms energy: -148.027672 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -47.726 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: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -546.362080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.362080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.999042 (E_RNA) where: Base-Base interactions energy: -409.545 where: short stacking energy: -154.115 Base-Backbone interact. energy: -0.011 local terms energy: -137.443584 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -50.009 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: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -560.613367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.613367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.084038 (E_RNA) where: Base-Base interactions energy: -411.087 where: short stacking energy: -155.042 Base-Backbone interact. energy: -0.042 local terms energy: -149.954535 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -604.300540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.300540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.559525 (E_RNA) where: Base-Base interactions energy: -437.602 where: short stacking energy: -170.444 Base-Backbone interact. energy: -0.001 local terms energy: -166.956460 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -50.257 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: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -599.039935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.039935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.153857 (E_RNA) where: Base-Base interactions energy: -431.238 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.043 local terms energy: -167.873100 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -50.726 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: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -593.407501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.407501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.644068 (E_RNA) where: Base-Base interactions energy: -430.507 where: short stacking energy: -164.902 Base-Backbone interact. energy: -0.012 local terms energy: -163.125024 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -49.037 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: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -580.694214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.694214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.949079 (E_RNA) where: Base-Base interactions energy: -428.500 where: short stacking energy: -168.226 Base-Backbone interact. energy: -0.198 local terms energy: -156.492731 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.241 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -580.651781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.651781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.881122 (E_RNA) where: Base-Base interactions energy: -428.102 where: short stacking energy: -164.076 Base-Backbone interact. energy: -0.290 local terms energy: -152.488546 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -50.662 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: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -575.248235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.248235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.662164 (E_RNA) where: Base-Base interactions energy: -423.737 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.042 local terms energy: -151.882859 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -561.208397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.208397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.679718 (E_RNA) where: Base-Base interactions energy: -428.647 where: short stacking energy: -163.886 Base-Backbone interact. energy: -0.001 local terms energy: -133.031660 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -547.568686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.568686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.054735 (E_RNA) where: Base-Base interactions energy: -408.717 where: short stacking energy: -154.460 Base-Backbone interact. energy: -0.001 local terms energy: -139.336252 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -46.695 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: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -542.632732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.632732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.235248 (E_RNA) where: Base-Base interactions energy: -417.226 where: short stacking energy: -160.539 Base-Backbone interact. energy: -0.169 local terms energy: -126.010866 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -552.180300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.180300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.396705 (E_RNA) where: Base-Base interactions energy: -406.326 where: short stacking energy: -155.993 Base-Backbone interact. energy: -0.005 local terms energy: -146.065692 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -49.208 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: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -601.671319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.671319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.095635 (E_RNA) where: Base-Base interactions energy: -435.450 where: short stacking energy: -171.612 Base-Backbone interact. energy: -0.122 local terms energy: -167.540179 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -597.996391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.996391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.299297 (E_RNA) where: Base-Base interactions energy: -436.370 where: short stacking energy: -170.618 Base-Backbone interact. energy: -0.001 local terms energy: -162.469764 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -602.077658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.077658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.312744 (E_RNA) where: Base-Base interactions energy: -438.548 where: short stacking energy: -169.555 Base-Backbone interact. energy: -0.000 local terms energy: -163.764670 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -584.084653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.084653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.338096 (E_RNA) where: Base-Base interactions energy: -429.499 where: short stacking energy: -159.546 Base-Backbone interact. energy: -0.001 local terms energy: -154.837503 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -48.505 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: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -576.894577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.894577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.054838 (E_RNA) where: Base-Base interactions energy: -427.550 where: short stacking energy: -162.949 Base-Backbone interact. energy: -0.003 local terms energy: -153.688878 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.187 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -565.368618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.368618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.642754 (E_RNA) where: Base-Base interactions energy: -418.002 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.003 local terms energy: -147.637994 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -564.920978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.920978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.447771 (E_RNA) where: Base-Base interactions energy: -415.438 where: short stacking energy: -160.328 Base-Backbone interact. energy: -0.126 local terms energy: -149.883708 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -49.873 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: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -571.192285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.192285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.366719 (E_RNA) where: Base-Base interactions energy: -424.349 where: short stacking energy: -158.798 Base-Backbone interact. energy: -0.004 local terms energy: -147.013466 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -543.974853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.974853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.341157 (E_RNA) where: Base-Base interactions energy: -409.422 where: short stacking energy: -159.974 Base-Backbone interact. energy: 0.248 local terms energy: -135.167268 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -50.133 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: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -544.232522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.232522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.601451 (E_RNA) where: Base-Base interactions energy: -410.375 where: short stacking energy: -154.620 Base-Backbone interact. energy: -0.001 local terms energy: -136.859647 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.634 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -599.589761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.589761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.653399 (E_RNA) where: Base-Base interactions energy: -443.997 where: short stacking energy: -170.937 Base-Backbone interact. energy: 0.746 local terms energy: -156.403046 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -49.650 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: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -599.698783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.698783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.857560 (E_RNA) where: Base-Base interactions energy: -435.731 where: short stacking energy: -169.220 Base-Backbone interact. energy: -0.002 local terms energy: -164.124931 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -51.027 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: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -593.437634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.437634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.667803 (E_RNA) where: Base-Base interactions energy: -436.301 where: short stacking energy: -167.159 Base-Backbone interact. energy: -0.001 local terms energy: -157.817328 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.230 (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: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -576.425011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.425011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.968470 (E_RNA) where: Base-Base interactions energy: -426.689 where: short stacking energy: -162.855 Base-Backbone interact. energy: -0.011 local terms energy: -151.750494 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -570.822345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.822345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.153731 (E_RNA) where: Base-Base interactions energy: -423.356 where: short stacking energy: -162.014 Base-Backbone interact. energy: -0.043 local terms energy: -147.755052 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -49.271 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: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -568.710291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.710291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.848360 (E_RNA) where: Base-Base interactions energy: -414.257 where: short stacking energy: -156.002 Base-Backbone interact. energy: -0.003 local terms energy: -155.133378 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -559.013288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.013288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.745081 (E_RNA) where: Base-Base interactions energy: -420.785 where: short stacking energy: -162.514 Base-Backbone interact. energy: -0.004 local terms energy: -138.956063 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -46.500 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: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -550.051919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.051919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.483896 (E_RNA) where: Base-Base interactions energy: -396.365 where: short stacking energy: -149.087 Base-Backbone interact. energy: -0.013 local terms energy: -154.105536 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -543.244745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.244745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.569746 (E_RNA) where: Base-Base interactions energy: -401.365 where: short stacking energy: -155.399 Base-Backbone interact. energy: -0.004 local terms energy: -142.200450 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -47.407 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: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -540.123266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.123266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.927156 (E_RNA) where: Base-Base interactions energy: -404.243 where: short stacking energy: -155.480 Base-Backbone interact. energy: -0.124 local terms energy: -136.560769 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -45.207 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: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -604.224693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.224693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.573010 (E_RNA) where: Base-Base interactions energy: -437.146 where: short stacking energy: -171.099 Base-Backbone interact. energy: -0.005 local terms energy: -167.422386 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -50.011 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: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -600.374652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.374652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.444293 (E_RNA) where: Base-Base interactions energy: -435.501 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.000 local terms energy: -164.943328 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -589.207275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.207275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.346172 (E_RNA) where: Base-Base interactions energy: -426.430 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.004 local terms energy: -162.913057 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -579.133994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.133994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.521632 (E_RNA) where: Base-Base interactions energy: -422.050 where: short stacking energy: -164.498 Base-Backbone interact. energy: -0.012 local terms energy: -158.454881 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -576.238508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.238508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.461404 (E_RNA) where: Base-Base interactions energy: -427.930 where: short stacking energy: -164.481 Base-Backbone interact. energy: -0.001 local terms energy: -148.627766 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.223 (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: 442 Temperature: 1.150000 Total energy: -562.494607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.494607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.993274 (E_RNA) where: Base-Base interactions energy: -407.291 where: short stacking energy: -156.511 Base-Backbone interact. energy: -0.003 local terms energy: -155.698540 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -559.060071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.060071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.413974 (E_RNA) where: Base-Base interactions energy: -421.239 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.004 local terms energy: -138.171117 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -48.276 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: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -572.445871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.445871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.580597 (E_RNA) where: Base-Base interactions energy: -416.224 where: short stacking energy: -158.700 Base-Backbone interact. energy: -0.019 local terms energy: -156.337239 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -52.069 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: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -556.052836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.052836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.246692 (E_RNA) where: Base-Base interactions energy: -409.563 where: short stacking energy: -161.162 Base-Backbone interact. energy: -0.019 local terms energy: -147.245429 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -537.108369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.108369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.553365 (E_RNA) where: Base-Base interactions energy: -412.623 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.252 local terms energy: -124.678559 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -611.364687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.364687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.446391 (E_RNA) where: Base-Base interactions energy: -439.840 where: short stacking energy: -171.566 Base-Backbone interact. energy: -0.001 local terms energy: -171.605766 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -51.024 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: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -598.536164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.536164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.821252 (E_RNA) where: Base-Base interactions energy: -437.719 where: short stacking energy: -165.840 Base-Backbone interact. energy: -0.000 local terms energy: -161.102017 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -598.457691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.457691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.738068 (E_RNA) where: Base-Base interactions energy: -436.427 where: short stacking energy: -171.577 Base-Backbone interact. energy: -0.006 local terms energy: -162.305608 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -577.626346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.626346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.782332 (E_RNA) where: Base-Base interactions energy: -425.327 where: short stacking energy: -164.843 Base-Backbone interact. energy: -0.123 local terms energy: -155.222062 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.890 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -574.469915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.469915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.955131 (E_RNA) where: Base-Base interactions energy: -425.925 where: short stacking energy: -163.422 Base-Backbone interact. energy: -0.047 local terms energy: -148.983309 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -49.616 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: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -567.469514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.469514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.145215 (E_RNA) where: Base-Base interactions energy: -406.494 where: short stacking energy: -149.473 Base-Backbone interact. energy: -0.006 local terms energy: -161.644881 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -52.394 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -560.560338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.560338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.731418 (E_RNA) where: Base-Base interactions energy: -409.849 where: short stacking energy: -156.527 Base-Backbone interact. energy: -0.162 local terms energy: -150.720233 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -48.327 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: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -564.335092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.335092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.572852 (E_RNA) where: Base-Base interactions energy: -422.018 where: short stacking energy: -157.745 Base-Backbone interact. energy: 0.327 local terms energy: -142.881641 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -559.543864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.543864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.085154 (E_RNA) where: Base-Base interactions energy: -415.077 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.040 local terms energy: -144.968798 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -48.704 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: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -541.220720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.220720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.732324 (E_RNA) where: Base-Base interactions energy: -395.044 where: short stacking energy: -148.581 Base-Backbone interact. energy: -0.002 local terms energy: -146.686470 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -48.370 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: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -598.088324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.088324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.218816 (E_RNA) where: Base-Base interactions energy: -437.769 where: short stacking energy: -169.094 Base-Backbone interact. energy: -0.002 local terms energy: -160.447115 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -601.401551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.401551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.594719 (E_RNA) where: Base-Base interactions energy: -443.596 where: short stacking energy: -173.962 Base-Backbone interact. energy: -0.002 local terms energy: -157.996479 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -52.389 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -586.683435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.683435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.822684 (E_RNA) where: Base-Base interactions energy: -425.277 where: short stacking energy: -158.173 Base-Backbone interact. energy: -0.063 local terms energy: -163.751554 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.270 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -589.237171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.237171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.504893 (E_RNA) where: Base-Base interactions energy: -425.523 where: short stacking energy: -167.626 Base-Backbone interact. energy: -0.002 local terms energy: -163.980302 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -49.823 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: 444 Temperature: 1.100000 Total energy: -574.196908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.196908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.279054 (E_RNA) where: Base-Base interactions energy: -426.266 where: short stacking energy: -162.946 Base-Backbone interact. energy: -0.002 local terms energy: -148.010827 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -49.235 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: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -556.892476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.892476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.402829 (E_RNA) where: Base-Base interactions energy: -410.202 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.123 local terms energy: -147.078115 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -567.627943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.627943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.722614 (E_RNA) where: Base-Base interactions energy: -425.173 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.209 local terms energy: -142.340577 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -45.601 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: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -546.798423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.798423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.985387 (E_RNA) where: Base-Base interactions energy: -406.525 where: short stacking energy: -156.839 Base-Backbone interact. energy: -0.030 local terms energy: -140.430360 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -49.970 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: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -554.458212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.458212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.777621 (E_RNA) where: Base-Base interactions energy: -409.248 where: short stacking energy: -154.666 Base-Backbone interact. energy: -0.002 local terms energy: -145.528253 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -552.943535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.943535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.233457 (E_RNA) where: Base-Base interactions energy: -404.203 where: short stacking energy: -147.503 Base-Backbone interact. energy: -0.239 local terms energy: -148.792206 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -50.171 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: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -598.649803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.649803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.709473 (E_RNA) where: Base-Base interactions energy: -439.632 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.001 local terms energy: -159.076543 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -51.646 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: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -600.812384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.812384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.884291 (E_RNA) where: Base-Base interactions energy: -434.274 where: short stacking energy: -168.264 Base-Backbone interact. energy: -0.066 local terms energy: -166.544513 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -51.252 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: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -599.534582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.534582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.600744 (E_RNA) where: Base-Base interactions energy: -439.145 where: short stacking energy: -170.021 Base-Backbone interact. energy: -0.047 local terms energy: -160.408451 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -582.203325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.203325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.509663 (E_RNA) where: Base-Base interactions energy: -429.770 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.001 local terms energy: -152.738810 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -49.460 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: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -578.144293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.144293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.256194 (E_RNA) where: Base-Base interactions energy: -424.400 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.001 local terms energy: -153.855064 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -563.662839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.662839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.179993 (E_RNA) where: Base-Base interactions energy: -409.387 where: short stacking energy: -157.541 Base-Backbone interact. energy: -0.001 local terms energy: -154.792206 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -560.554720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.554720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.741330 (E_RNA) where: Base-Base interactions energy: -416.468 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.000 local terms energy: -144.272629 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -48.375 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: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -556.996477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.996477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.473115 (E_RNA) where: Base-Base interactions energy: -411.674 where: short stacking energy: -158.257 Base-Backbone interact. energy: -0.011 local terms energy: -145.788698 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -46.955 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: 445 Temperature: 1.300000 Total energy: -546.542339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.542339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.738191 (E_RNA) where: Base-Base interactions energy: -409.249 where: short stacking energy: -152.603 Base-Backbone interact. energy: -0.024 local terms energy: -139.465139 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 2.196 (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: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -541.907913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.907913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.968201 (E_RNA) where: Base-Base interactions energy: -408.915 where: short stacking energy: -157.092 Base-Backbone interact. energy: 0.841 local terms energy: -133.893717 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -48.443 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: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -607.888032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.888032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.250903 (E_RNA) where: Base-Base interactions energy: -439.679 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.016 local terms energy: -169.808132 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -598.290066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.290066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.228328 (E_RNA) where: Base-Base interactions energy: -437.513 where: short stacking energy: -169.053 Base-Backbone interact. energy: -0.003 local terms energy: -161.712250 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -589.188117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.188117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.282787 (E_RNA) where: Base-Base interactions energy: -428.887 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.001 local terms energy: -160.444503 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -585.008082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.008082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.220885 (E_RNA) where: Base-Base interactions energy: -429.180 where: short stacking energy: -164.251 Base-Backbone interact. energy: -0.004 local terms energy: -156.037261 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -568.821323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.821323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.292089 (E_RNA) where: Base-Base interactions energy: -428.257 where: short stacking energy: -166.385 Base-Backbone interact. energy: -0.003 local terms energy: -141.417704 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -570.194175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.194175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.565128 (E_RNA) where: Base-Base interactions energy: -416.866 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.042 local terms energy: -153.657320 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -564.212689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.212689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.556651 (E_RNA) where: Base-Base interactions energy: -415.555 where: short stacking energy: -163.668 Base-Backbone interact. energy: 0.733 local terms energy: -149.734006 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -559.664215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.664215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.807402 (E_RNA) where: Base-Base interactions energy: -421.157 where: short stacking energy: -158.668 Base-Backbone interact. energy: -0.002 local terms energy: -138.648597 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -47.745 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: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -553.020777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.020777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.297554 (E_RNA) where: Base-Base interactions energy: -414.576 where: short stacking energy: -160.357 Base-Backbone interact. energy: -0.015 local terms energy: -138.706804 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -538.405786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.405786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.923803 (E_RNA) where: Base-Base interactions energy: -398.721 where: short stacking energy: -146.267 Base-Backbone interact. energy: -0.574 local terms energy: -139.628099 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -45.577 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: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -596.939690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.939690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.169566 (E_RNA) where: Base-Base interactions energy: -436.040 where: short stacking energy: -172.960 Base-Backbone interact. energy: -0.005 local terms energy: -161.124439 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -595.229751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.229751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.689305 (E_RNA) where: Base-Base interactions energy: -436.507 where: short stacking energy: -167.586 Base-Backbone interact. energy: -0.000 local terms energy: -159.181946 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -52.795 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -589.456576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.456576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.689413 (E_RNA) where: Base-Base interactions energy: -428.788 where: short stacking energy: -166.513 Base-Backbone interact. energy: -0.001 local terms energy: -161.317631 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -581.191019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.191019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.239423 (E_RNA) where: Base-Base interactions energy: -428.377 where: short stacking energy: -158.435 Base-Backbone interact. energy: -0.004 local terms energy: -155.485161 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.627 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -588.165059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.165059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.342913 (E_RNA) where: Base-Base interactions energy: -429.074 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.007 local terms energy: -159.262041 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -570.537312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.537312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.925852 (E_RNA) where: Base-Base interactions energy: -405.995 where: short stacking energy: -151.332 Base-Backbone interact. energy: -0.001 local terms energy: -164.930614 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -48.961 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: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -564.134975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.134975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.436303 (E_RNA) where: Base-Base interactions energy: -404.202 where: short stacking energy: -155.348 Base-Backbone interact. energy: -0.156 local terms energy: -160.078799 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -565.367872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.367872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.199512 (E_RNA) where: Base-Base interactions energy: -405.680 where: short stacking energy: -153.610 Base-Backbone interact. energy: -0.001 local terms energy: -160.518703 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -541.067615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.067615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.995643 (E_RNA) where: Base-Base interactions energy: -396.058 where: short stacking energy: -151.485 Base-Backbone interact. energy: -0.006 local terms energy: -145.932547 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -518.651780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.651780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.787859 (E_RNA) where: Base-Base interactions energy: -395.404 where: short stacking energy: -147.407 Base-Backbone interact. energy: -0.004 local terms energy: -123.379815 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -46.048 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: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -602.255829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.255829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.544638 (E_RNA) where: Base-Base interactions energy: -442.894 where: short stacking energy: -172.263 Base-Backbone interact. energy: -0.001 local terms energy: -159.650133 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -52.904 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: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -594.468873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.468873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.569927 (E_RNA) where: Base-Base interactions energy: -438.550 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.003 local terms energy: -156.464353 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -587.786062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.786062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.080723 (E_RNA) where: Base-Base interactions energy: -436.106 where: short stacking energy: -170.364 Base-Backbone interact. energy: -0.042 local terms energy: -152.597505 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -587.375823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.375823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.770835 (E_RNA) where: Base-Base interactions energy: -427.840 where: short stacking energy: -161.253 Base-Backbone interact. energy: -0.002 local terms energy: -161.634838 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -576.765873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.765873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.310331 (E_RNA) where: Base-Base interactions energy: -417.998 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.217 local terms energy: -159.095079 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -568.363466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.363466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.691650 (E_RNA) where: Base-Base interactions energy: -416.849 where: short stacking energy: -159.840 Base-Backbone interact. energy: -0.242 local terms energy: -151.600205 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -565.801189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.801189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.058322 (E_RNA) where: Base-Base interactions energy: -412.133 where: short stacking energy: -161.543 Base-Backbone interact. energy: -0.006 local terms energy: -153.919145 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -551.587330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.587330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.914558 (E_RNA) where: Base-Base interactions energy: -402.955 where: short stacking energy: -159.455 Base-Backbone interact. energy: -0.094 local terms energy: -148.865554 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -555.838730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.838730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.369218 (E_RNA) where: Base-Base interactions energy: -415.998 where: short stacking energy: -162.848 Base-Backbone interact. energy: -0.004 local terms energy: -140.367688 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -46.861 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: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -517.414516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.414516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.924028 (E_RNA) where: Base-Base interactions energy: -405.095 where: short stacking energy: -157.504 Base-Backbone interact. energy: -0.700 local terms energy: -114.304480 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -9.583 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -44.009 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.175 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -607.958196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.958196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.403106 (E_RNA) where: Base-Base interactions energy: -435.735 where: short stacking energy: -169.237 Base-Backbone interact. energy: -0.002 local terms energy: -173.710200 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -52.536 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -599.589554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.589554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.631976 (E_RNA) where: Base-Base interactions energy: -433.610 where: short stacking energy: -167.961 Base-Backbone interact. energy: 0.118 local terms energy: -166.184326 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -590.382969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.382969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.815855 (E_RNA) where: Base-Base interactions energy: -429.293 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.123 local terms energy: -161.400362 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -588.761953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.761953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.005587 (E_RNA) where: Base-Base interactions energy: -435.937 where: short stacking energy: -167.251 Base-Backbone interact. energy: -0.003 local terms energy: -153.065477 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -574.232858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.232858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.405084 (E_RNA) where: Base-Base interactions energy: -417.684 where: short stacking energy: -158.864 Base-Backbone interact. energy: -0.173 local terms energy: -157.242581 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -572.329578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.329578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.661524 (E_RNA) where: Base-Base interactions energy: -420.703 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.001 local terms energy: -151.957281 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -564.090755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.090755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.225353 (E_RNA) where: Base-Base interactions energy: -408.967 where: short stacking energy: -158.559 Base-Backbone interact. energy: -0.004 local terms energy: -155.254543 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -557.924386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.924386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.280911 (E_RNA) where: Base-Base interactions energy: -415.965 where: short stacking energy: -160.167 Base-Backbone interact. energy: -0.017 local terms energy: -142.299298 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -49.275 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: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -552.248182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.248182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.644339 (E_RNA) where: Base-Base interactions energy: -405.476 where: short stacking energy: -154.880 Base-Backbone interact. energy: -0.002 local terms energy: -147.166782 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -49.009 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: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -528.930272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.930272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.403554 (E_RNA) where: Base-Base interactions energy: -401.053 where: short stacking energy: -157.517 Base-Backbone interact. energy: -0.012 local terms energy: -129.180284 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -44.118 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -591.346491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.346491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.812108 (E_RNA) where: Base-Base interactions energy: -430.188 where: short stacking energy: -169.852 Base-Backbone interact. energy: -0.203 local terms energy: -161.999123 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -599.287896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.287896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.446399 (E_RNA) where: Base-Base interactions energy: -434.115 where: short stacking energy: -166.528 Base-Backbone interact. energy: -0.005 local terms energy: -165.326272 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -50.615 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: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -594.068386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.068386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.220369 (E_RNA) where: Base-Base interactions energy: -435.286 where: short stacking energy: -169.180 Base-Backbone interact. energy: -0.000 local terms energy: -158.934256 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -578.879226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.879226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.062455 (E_RNA) where: Base-Base interactions energy: -428.336 where: short stacking energy: -163.347 Base-Backbone interact. energy: -0.003 local terms energy: -150.723734 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -49.245 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: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -585.599846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.599846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.829940 (E_RNA) where: Base-Base interactions energy: -430.266 where: short stacking energy: -168.007 Base-Backbone interact. energy: -0.029 local terms energy: -155.534693 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -48.621 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: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -568.112478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.112478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.188702 (E_RNA) where: Base-Base interactions energy: -426.678 where: short stacking energy: -163.053 Base-Backbone interact. energy: -0.001 local terms energy: -143.205508 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -563.725091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.725091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.387016 (E_RNA) where: Base-Base interactions energy: -413.449 where: short stacking energy: -159.956 Base-Backbone interact. energy: -0.002 local terms energy: -150.935626 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -554.969934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.969934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.177635 (E_RNA) where: Base-Base interactions energy: -408.420 where: short stacking energy: -153.698 Base-Backbone interact. energy: -0.123 local terms energy: -146.635045 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -47.234 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: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -546.380642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.380642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.924405 (E_RNA) where: Base-Base interactions energy: -395.184 where: short stacking energy: -152.880 Base-Backbone interact. energy: -0.011 local terms energy: -152.027360 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -556.063108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.063108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.377330 (E_RNA) where: Base-Base interactions energy: -416.679 where: short stacking energy: -163.584 Base-Backbone interact. energy: -0.130 local terms energy: -139.569095 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -48.382 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: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -601.012277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.012277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.077112 (E_RNA) where: Base-Base interactions energy: -438.290 where: short stacking energy: -164.317 Base-Backbone interact. energy: -0.002 local terms energy: -162.785077 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -51.813 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: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -596.752454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.752454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.964275 (E_RNA) where: Base-Base interactions energy: -432.572 where: short stacking energy: -168.326 Base-Backbone interact. energy: -0.001 local terms energy: -165.103174 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -589.947533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.947533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.407468 (E_RNA) where: Base-Base interactions energy: -431.393 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.004 local terms energy: -162.232080 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.222 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -596.794307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.794307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.141875 (E_RNA) where: Base-Base interactions energy: -434.611 where: short stacking energy: -169.401 Base-Backbone interact. energy: -0.004 local terms energy: -162.527298 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -579.677182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.677182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.999745 (E_RNA) where: Base-Base interactions energy: -423.653 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.239 local terms energy: -156.108091 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -576.491049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.491049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.784214 (E_RNA) where: Base-Base interactions energy: -431.122 where: short stacking energy: -166.950 Base-Backbone interact. energy: -0.005 local terms energy: -145.900963 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -565.002521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.002521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.408959 (E_RNA) where: Base-Base interactions energy: -410.231 where: short stacking energy: -152.488 Base-Backbone interact. energy: -0.006 local terms energy: -155.348106 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -560.455115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.455115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.749990 (E_RNA) where: Base-Base interactions energy: -402.735 where: short stacking energy: -155.963 Base-Backbone interact. energy: -0.158 local terms energy: -159.348476 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -543.797575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.797575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.452081 (E_RNA) where: Base-Base interactions energy: -400.310 where: short stacking energy: -151.074 Base-Backbone interact. energy: -0.011 local terms energy: -145.130928 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -536.528781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.528781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.266135 (E_RNA) where: Base-Base interactions energy: -398.647 where: short stacking energy: -149.677 Base-Backbone interact. energy: -0.001 local terms energy: -138.618652 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -47.179 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: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -603.267908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.267908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.461858 (E_RNA) where: Base-Base interactions energy: -439.796 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.001 local terms energy: -165.120240 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -595.463906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.463906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.679000 (E_RNA) where: Base-Base interactions energy: -438.391 where: short stacking energy: -171.204 Base-Backbone interact. energy: -0.001 local terms energy: -157.409874 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -595.609485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.609485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.829164 (E_RNA) where: Base-Base interactions energy: -425.764 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.004 local terms energy: -170.060924 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -593.322897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.322897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.749266 (E_RNA) where: Base-Base interactions energy: -430.217 where: short stacking energy: -166.389 Base-Backbone interact. energy: -0.044 local terms energy: -164.855297 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -575.692956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.692956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.036476 (E_RNA) where: Base-Base interactions energy: -420.664 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.132 local terms energy: -155.239542 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -49.547 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: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -560.464698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.464698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.902399 (E_RNA) where: Base-Base interactions energy: -414.058 where: short stacking energy: -157.744 Base-Backbone interact. energy: -0.617 local terms energy: -149.015137 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.788 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -557.035222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.035222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.095301 (E_RNA) where: Base-Base interactions energy: -419.910 where: short stacking energy: -165.021 Base-Backbone interact. energy: -0.006 local terms energy: -138.075273 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -553.775019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.775019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.901451 (E_RNA) where: Base-Base interactions energy: -407.315 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.002 local terms energy: -146.584635 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -50.806 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: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -543.456398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.456398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.969220 (E_RNA) where: Base-Base interactions energy: -403.922 where: short stacking energy: -155.756 Base-Backbone interact. energy: 0.231 local terms energy: -140.277755 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -48.686 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: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -542.777972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.777972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.397613 (E_RNA) where: Base-Base interactions energy: -401.416 where: short stacking energy: -151.904 Base-Backbone interact. energy: -0.003 local terms energy: -141.978550 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -48.635 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: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -608.161220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.161220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.440092 (E_RNA) where: Base-Base interactions energy: -440.023 where: short stacking energy: -174.363 Base-Backbone interact. energy: -0.576 local terms energy: -168.385079 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -596.208219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.208219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.392088 (E_RNA) where: Base-Base interactions energy: -441.759 where: short stacking energy: -169.692 Base-Backbone interact. energy: -0.001 local terms energy: -154.632671 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -589.443678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.443678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.794780 (E_RNA) where: Base-Base interactions energy: -430.344 where: short stacking energy: -169.041 Base-Backbone interact. energy: -0.289 local terms energy: -159.161489 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -47.907 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: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -579.034861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.034861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.246525 (E_RNA) where: Base-Base interactions energy: -421.082 where: short stacking energy: -159.922 Base-Backbone interact. energy: -0.010 local terms energy: -158.154501 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -49.396 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: 453 Temperature: 1.100000 Total energy: -574.918215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.918215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.100595 (E_RNA) where: Base-Base interactions energy: -424.683 where: short stacking energy: -167.548 Base-Backbone interact. energy: -0.001 local terms energy: -150.539727 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -575.671872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.671872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.983289 (E_RNA) where: Base-Base interactions energy: -415.328 where: short stacking energy: -157.148 Base-Backbone interact. energy: 0.123 local terms energy: -160.778782 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -49.368 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: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -563.294162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.294162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.850583 (E_RNA) where: Base-Base interactions energy: -416.796 where: short stacking energy: -155.831 Base-Backbone interact. energy: -0.413 local terms energy: -148.226373 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -545.111792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.111792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.481186 (E_RNA) where: Base-Base interactions energy: -397.653 where: short stacking energy: -149.666 Base-Backbone interact. energy: -0.003 local terms energy: -147.825287 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -540.980283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.980283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.384781 (E_RNA) where: Base-Base interactions energy: -407.308 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.002 local terms energy: -134.074948 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -533.209422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.209422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.710305 (E_RNA) where: Base-Base interactions energy: -399.079 where: short stacking energy: -153.373 Base-Backbone interact. energy: -0.303 local terms energy: -135.327927 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -607.999696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.999696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.213710 (E_RNA) where: Base-Base interactions energy: -437.674 where: short stacking energy: -171.554 Base-Backbone interact. energy: -0.001 local terms energy: -170.577340 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -598.251842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.251842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.515764 (E_RNA) where: Base-Base interactions energy: -429.416 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.455 local terms energy: -168.644759 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -49.975 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: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -596.908325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.908325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.095164 (E_RNA) where: Base-Base interactions energy: -429.996 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.126 local terms energy: -166.973273 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -580.434664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.434664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.562793 (E_RNA) where: Base-Base interactions energy: -438.723 where: short stacking energy: -170.235 Base-Backbone interact. energy: -0.140 local terms energy: -141.700054 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -580.326537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.326537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.559125 (E_RNA) where: Base-Base interactions energy: -417.886 where: short stacking energy: -161.856 Base-Backbone interact. energy: -0.003 local terms energy: -162.670219 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -568.373422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.373422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.793695 (E_RNA) where: Base-Base interactions energy: -415.256 where: short stacking energy: -161.062 Base-Backbone interact. energy: -0.001 local terms energy: -153.536896 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -49.384 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: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -553.431684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.431684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.676941 (E_RNA) where: Base-Base interactions energy: -401.541 where: short stacking energy: -156.459 Base-Backbone interact. energy: -0.009 local terms energy: -152.127062 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -48.122 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: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -544.207553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.207553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.490345 (E_RNA) where: Base-Base interactions energy: -410.513 where: short stacking energy: -151.172 Base-Backbone interact. energy: -0.001 local terms energy: -134.141210 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -558.131720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.131720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.788380 (E_RNA) where: Base-Base interactions energy: -418.059 where: short stacking energy: -163.101 Base-Backbone interact. energy: -0.001 local terms energy: -140.728700 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -548.021741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.021741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.498780 (E_RNA) where: Base-Base interactions energy: -403.941 where: short stacking energy: -160.125 Base-Backbone interact. energy: -0.590 local terms energy: -143.967729 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -48.521 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: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -609.490198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.490198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.644989 (E_RNA) where: Base-Base interactions energy: -443.160 where: short stacking energy: -170.986 Base-Backbone interact. energy: -0.000 local terms energy: -166.485135 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -602.321867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.321867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.366185 (E_RNA) where: Base-Base interactions energy: -437.790 where: short stacking energy: -167.819 Base-Backbone interact. energy: -0.125 local terms energy: -164.450801 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -588.792547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.792547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.943492 (E_RNA) where: Base-Base interactions energy: -420.803 where: short stacking energy: -162.132 Base-Backbone interact. energy: -0.001 local terms energy: -168.138845 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -49.170 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: 455 Temperature: 1.050000 Total energy: -576.145591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.145591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.253784 (E_RNA) where: Base-Base interactions energy: -431.143 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.192 local terms energy: -144.918265 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -49.203 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: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -580.275503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.275503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.420069 (E_RNA) where: Base-Base interactions energy: -428.748 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.002 local terms energy: -151.669874 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -49.307 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: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -572.771657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.771657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.959443 (E_RNA) where: Base-Base interactions energy: -426.831 where: short stacking energy: -162.776 Base-Backbone interact. energy: -0.006 local terms energy: -146.122042 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -553.877540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.877540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.138776 (E_RNA) where: Base-Base interactions energy: -412.981 where: short stacking energy: -159.702 Base-Backbone interact. energy: -0.594 local terms energy: -140.563585 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -49.068 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: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -552.726567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.726567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.255942 (E_RNA) where: Base-Base interactions energy: -406.243 where: short stacking energy: -155.683 Base-Backbone interact. energy: -0.009 local terms energy: -147.003532 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -528.927373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.927373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.104903 (E_RNA) where: Base-Base interactions energy: -394.034 where: short stacking energy: -149.762 Base-Backbone interact. energy: -0.122 local terms energy: -134.948905 where: bonds (distance) C4'-P energy: -10.603 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -49.073 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: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -555.449420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.449420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.763767 (E_RNA) where: Base-Base interactions energy: -399.252 where: short stacking energy: -154.270 Base-Backbone interact. energy: -0.002 local terms energy: -156.509204 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -50.277 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: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -605.684398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.684398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.043178 (E_RNA) where: Base-Base interactions energy: -440.762 where: short stacking energy: -173.174 Base-Backbone interact. energy: -0.001 local terms energy: -165.280440 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -600.822532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.822532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.960299 (E_RNA) where: Base-Base interactions energy: -439.834 where: short stacking energy: -168.619 Base-Backbone interact. energy: -0.001 local terms energy: -161.838580 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -570.485843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.485843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.653148 (E_RNA) where: Base-Base interactions energy: -423.204 where: short stacking energy: -165.127 Base-Backbone interact. energy: -0.004 local terms energy: -147.445815 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -49.081 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: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -583.825811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.825811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.160490 (E_RNA) where: Base-Base interactions energy: -428.100 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.001 local terms energy: -156.059131 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -52.060 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: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -585.251043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.251043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.697989 (E_RNA) where: Base-Base interactions energy: -430.465 where: short stacking energy: -167.892 Base-Backbone interact. energy: -0.003 local terms energy: -155.229890 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -572.644224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.644224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.917373 (E_RNA) where: Base-Base interactions energy: -424.622 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.418 local terms energy: -148.777644 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -553.888245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.888245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.507612 (E_RNA) where: Base-Base interactions energy: -404.690 where: short stacking energy: -159.216 Base-Backbone interact. energy: -0.487 local terms energy: -149.330289 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -556.464561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.464561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.581711 (E_RNA) where: Base-Base interactions energy: -405.305 where: short stacking energy: -155.642 Base-Backbone interact. energy: -0.004 local terms energy: -151.272923 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -50.347 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: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -531.134814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.134814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.526489 (E_RNA) where: Base-Base interactions energy: -400.683 where: short stacking energy: -152.378 Base-Backbone interact. energy: -0.003 local terms energy: -131.239641 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -560.314983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.314983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.858354 (E_RNA) where: Base-Base interactions energy: -410.760 where: short stacking energy: -159.842 Base-Backbone interact. energy: -0.001 local terms energy: -150.097386 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -48.207 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: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -606.328472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.328472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.641905 (E_RNA) where: Base-Base interactions energy: -446.121 where: short stacking energy: -172.960 Base-Backbone interact. energy: -0.003 local terms energy: -160.517310 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -589.561972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.561972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.626700 (E_RNA) where: Base-Base interactions energy: -427.898 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.001 local terms energy: -161.727667 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -593.928841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.928841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.498387 (E_RNA) where: Base-Base interactions energy: -430.123 where: short stacking energy: -168.136 Base-Backbone interact. energy: -0.005 local terms energy: -164.887808 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -592.815961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.815961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.660033 (E_RNA) where: Base-Base interactions energy: -428.666 where: short stacking energy: -163.233 Base-Backbone interact. energy: -0.000 local terms energy: -164.993554 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -574.925432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.925432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.149562 (E_RNA) where: Base-Base interactions energy: -410.683 where: short stacking energy: -158.046 Base-Backbone interact. energy: -0.001 local terms energy: -164.466391 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -573.120657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.120657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.363037 (E_RNA) where: Base-Base interactions energy: -419.592 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.280 local terms energy: -153.491310 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -47.893 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: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -562.261047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.261047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.532437 (E_RNA) where: Base-Base interactions energy: -407.916 where: short stacking energy: -157.800 Base-Backbone interact. energy: -0.001 local terms energy: -154.855874 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -569.494441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.494441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.848891 (E_RNA) where: Base-Base interactions energy: -418.316 where: short stacking energy: -159.773 Base-Backbone interact. energy: -0.283 local terms energy: -151.249816 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -49.619 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: 457 Temperature: 1.300000 Total energy: -535.308107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.308107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.670664 (E_RNA) where: Base-Base interactions energy: -392.380 where: short stacking energy: -144.709 Base-Backbone interact. energy: -0.232 local terms energy: -143.059524 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -47.532 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: 457 Temperature: 1.350000 Total energy: -537.948713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.948713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.334533 (E_RNA) where: Base-Base interactions energy: -399.175 where: short stacking energy: -142.995 Base-Backbone interact. energy: -0.002 local terms energy: -139.157609 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -45.028 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: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -610.053530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.053530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.368381 (E_RNA) where: Base-Base interactions energy: -440.186 where: short stacking energy: -171.348 Base-Backbone interact. energy: -0.001 local terms energy: -170.181203 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -52.747 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: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -603.604751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.604751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.810370 (E_RNA) where: Base-Base interactions energy: -441.498 where: short stacking energy: -170.851 Base-Backbone interact. energy: -0.000 local terms energy: -162.311878 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -589.108215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.108215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.224851 (E_RNA) where: Base-Base interactions energy: -432.449 where: short stacking energy: -170.311 Base-Backbone interact. energy: -0.002 local terms energy: -156.773677 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -49.423 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: 458 Temperature: 1.050000 Total energy: -574.854608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.854608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.339701 (E_RNA) where: Base-Base interactions energy: -433.227 where: short stacking energy: -168.019 Base-Backbone interact. energy: -0.002 local terms energy: -143.949715 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.839 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -586.039593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.039593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.313947 (E_RNA) where: Base-Base interactions energy: -434.263 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.290 local terms energy: -151.760919 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -48.279 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: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -572.271766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.271766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.502302 (E_RNA) where: Base-Base interactions energy: -422.847 where: short stacking energy: -160.486 Base-Backbone interact. energy: -0.002 local terms energy: -150.649232 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -565.268371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.268371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.573333 (E_RNA) where: Base-Base interactions energy: -424.115 where: short stacking energy: -157.572 Base-Backbone interact. energy: -0.018 local terms energy: -141.440526 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -550.208556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.208556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.863856 (E_RNA) where: Base-Base interactions energy: -421.455 where: short stacking energy: -163.911 Base-Backbone interact. energy: -0.158 local terms energy: -129.250875 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -49.153 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: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -545.134121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.134121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.681851 (E_RNA) where: Base-Base interactions energy: -397.990 where: short stacking energy: -151.706 Base-Backbone interact. energy: -0.086 local terms energy: -147.605750 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -49.263 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: 458 Temperature: 1.350000 Total energy: -530.488642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.488642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.943704 (E_RNA) where: Base-Base interactions energy: -401.070 where: short stacking energy: -149.137 Base-Backbone interact. energy: -0.011 local terms energy: -129.863114 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -11.653 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -49.768 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: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -608.644087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.644087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.809989 (E_RNA) where: Base-Base interactions energy: -438.408 where: short stacking energy: -170.183 Base-Backbone interact. energy: -0.000 local terms energy: -170.401423 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -605.255504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.255504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.692776 (E_RNA) where: Base-Base interactions energy: -436.810 where: short stacking energy: -172.375 Base-Backbone interact. energy: -0.000 local terms energy: -168.882055 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -594.865627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.865627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.094630 (E_RNA) where: Base-Base interactions energy: -429.697 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.002 local terms energy: -165.395533 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -50.031 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: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -580.205290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.205290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.623330 (E_RNA) where: Base-Base interactions energy: -428.885 where: short stacking energy: -167.026 Base-Backbone interact. energy: -0.001 local terms energy: -151.737012 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -49.722 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: 459 Temperature: 1.100000 Total energy: -579.277109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.277109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.735995 (E_RNA) where: Base-Base interactions energy: -430.076 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.001 local terms energy: -149.659092 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -47.616 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: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -571.541560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.541560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.770461 (E_RNA) where: Base-Base interactions energy: -415.234 where: short stacking energy: -157.738 Base-Backbone interact. energy: -0.018 local terms energy: -156.518190 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -48.073 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: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -570.131427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.131427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.543566 (E_RNA) where: Base-Base interactions energy: -427.922 where: short stacking energy: -165.731 Base-Backbone interact. energy: -0.050 local terms energy: -142.571530 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -551.702691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.702691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.094189 (E_RNA) where: Base-Base interactions energy: -408.289 where: short stacking energy: -149.367 Base-Backbone interact. energy: -0.017 local terms energy: -143.787893 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -47.796 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: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -548.681514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.681514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.931073 (E_RNA) where: Base-Base interactions energy: -408.106 where: short stacking energy: -154.031 Base-Backbone interact. energy: -0.014 local terms energy: -140.810395 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -527.707106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.707106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.156602 (E_RNA) where: Base-Base interactions energy: -401.112 where: short stacking energy: -152.239 Base-Backbone interact. energy: -0.240 local terms energy: -126.889050 where: bonds (distance) C4'-P energy: -10.452 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -615.037081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.037081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.302351 (E_RNA) where: Base-Base interactions energy: -445.084 where: short stacking energy: -174.727 Base-Backbone interact. energy: -0.002 local terms energy: -170.216564 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -51.288 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: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -601.845160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.845160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.332658 (E_RNA) where: Base-Base interactions energy: -428.088 where: short stacking energy: -169.729 Base-Backbone interact. energy: -0.002 local terms energy: -174.241687 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -589.506524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.506524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.690698 (E_RNA) where: Base-Base interactions energy: -430.890 where: short stacking energy: -168.314 Base-Backbone interact. energy: -0.003 local terms energy: -158.797712 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -574.100542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.100542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.194351 (E_RNA) where: Base-Base interactions energy: -427.570 where: short stacking energy: -158.489 Base-Backbone interact. energy: -0.001 local terms energy: -146.623308 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -588.936164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.936164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.346144 (E_RNA) where: Base-Base interactions energy: -436.797 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.165 local terms energy: -153.940711 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -573.859343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.859343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.261017 (E_RNA) where: Base-Base interactions energy: -424.348 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.125 local terms energy: -149.787972 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -49.059 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: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -564.190599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.190599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.315925 (E_RNA) where: Base-Base interactions energy: -411.890 where: short stacking energy: -159.154 Base-Backbone interact. energy: -0.028 local terms energy: -152.397942 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -47.713 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: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -561.377783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.377783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.562738 (E_RNA) where: Base-Base interactions energy: -426.950 where: short stacking energy: -164.152 Base-Backbone interact. energy: -0.002 local terms energy: -134.610799 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -11.595 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -47.772 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: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -540.877652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.877652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.269036 (E_RNA) where: Base-Base interactions energy: -401.710 where: short stacking energy: -145.221 Base-Backbone interact. energy: -0.002 local terms energy: -140.004372 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -533.737012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.737012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.632341 (E_RNA) where: Base-Base interactions energy: -395.525 where: short stacking energy: -150.150 Base-Backbone interact. energy: -0.001 local terms energy: -139.106167 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -47.196 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: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -606.280647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.280647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.517502 (E_RNA) where: Base-Base interactions energy: -441.070 where: short stacking energy: -172.257 Base-Backbone interact. energy: -0.001 local terms energy: -165.552606 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -598.946636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.946636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.227382 (E_RNA) where: Base-Base interactions energy: -430.533 where: short stacking energy: -170.540 Base-Backbone interact. energy: -0.002 local terms energy: -168.692165 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -601.183918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.183918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.335967 (E_RNA) where: Base-Base interactions energy: -434.966 where: short stacking energy: -170.166 Base-Backbone interact. energy: -0.002 local terms energy: -166.367503 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -52.673 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -579.086200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.086200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.454988 (E_RNA) where: Base-Base interactions energy: -426.085 where: short stacking energy: -166.507 Base-Backbone interact. energy: -0.002 local terms energy: -153.368686 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -50.691 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: 461 Temperature: 1.100000 Total energy: -572.142798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.142798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.297375 (E_RNA) where: Base-Base interactions energy: -413.695 where: short stacking energy: -155.485 Base-Backbone interact. energy: 0.384 local terms energy: -158.985854 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -569.510328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.510328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.787362 (E_RNA) where: Base-Base interactions energy: -415.260 where: short stacking energy: -158.649 Base-Backbone interact. energy: -0.000 local terms energy: -154.526814 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -561.897630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.897630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.443616 (E_RNA) where: Base-Base interactions energy: -420.441 where: short stacking energy: -160.818 Base-Backbone interact. energy: -0.002 local terms energy: -141.999733 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -542.405157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.405157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.826575 (E_RNA) where: Base-Base interactions energy: -406.061 where: short stacking energy: -151.977 Base-Backbone interact. energy: -0.995 local terms energy: -135.809764 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: 0.421 (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: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -535.184280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.184280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.712375 (E_RNA) where: Base-Base interactions energy: -397.548 where: short stacking energy: -150.439 Base-Backbone interact. energy: -0.152 local terms energy: -138.012024 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -538.572373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.572373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.923440 (E_RNA) where: Base-Base interactions energy: -398.426 where: short stacking energy: -154.739 Base-Backbone interact. energy: -0.009 local terms energy: -141.488206 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -611.995795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.995795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.325081 (E_RNA) where: Base-Base interactions energy: -438.651 where: short stacking energy: -174.290 Base-Backbone interact. energy: -0.001 local terms energy: -173.672777 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -54.111 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: 462 Temperature: 0.950000 Total energy: -595.632048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.632048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.839514 (E_RNA) where: Base-Base interactions energy: -438.674 where: short stacking energy: -169.058 Base-Backbone interact. energy: -0.001 local terms energy: -157.164857 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -593.985811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.985811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.134017 (E_RNA) where: Base-Base interactions energy: -430.806 where: short stacking energy: -165.512 Base-Backbone interact. energy: -0.002 local terms energy: -163.325487 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -586.458638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.458638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.565943 (E_RNA) where: Base-Base interactions energy: -436.986 where: short stacking energy: -164.928 Base-Backbone interact. energy: -0.000 local terms energy: -149.579603 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -569.234231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.234231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.958973 (E_RNA) where: Base-Base interactions energy: -426.980 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.002 local terms energy: -142.976526 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -50.638 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: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -570.968517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.968517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.140746 (E_RNA) where: Base-Base interactions energy: -415.547 where: short stacking energy: -160.967 Base-Backbone interact. energy: -0.001 local terms energy: -156.517047 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -552.924853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.924853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.781773 (E_RNA) where: Base-Base interactions energy: -408.666 where: short stacking energy: -155.707 Base-Backbone interact. energy: -0.592 local terms energy: -146.424949 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.902 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -560.973011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.973011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.500723 (E_RNA) where: Base-Base interactions energy: -398.820 where: short stacking energy: -148.461 Base-Backbone interact. energy: -0.001 local terms energy: -162.678804 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -537.185041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.185041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.801144 (E_RNA) where: Base-Base interactions energy: -399.417 where: short stacking energy: -158.122 Base-Backbone interact. energy: -0.002 local terms energy: -139.817624 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -541.801890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.801890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.743874 (E_RNA) where: Base-Base interactions energy: -404.379 where: short stacking energy: -158.136 Base-Backbone interact. energy: -0.053 local terms energy: -138.312644 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -49.555 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: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -614.308761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.308761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.575428 (E_RNA) where: Base-Base interactions energy: -445.381 where: short stacking energy: -174.598 Base-Backbone interact. energy: -0.166 local terms energy: -169.028403 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -49.159 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: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -593.856770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.856770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.156292 (E_RNA) where: Base-Base interactions energy: -432.125 where: short stacking energy: -169.520 Base-Backbone interact. energy: -0.576 local terms energy: -161.455490 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -50.360 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: 463 Temperature: 1.000000 Total energy: -585.088162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.088162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.372275 (E_RNA) where: Base-Base interactions energy: -433.316 where: short stacking energy: -165.574 Base-Backbone interact. energy: -0.004 local terms energy: -152.052385 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -51.463 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: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -588.724718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.724718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.908628 (E_RNA) where: Base-Base interactions energy: -426.483 where: short stacking energy: -160.909 Base-Backbone interact. energy: -0.005 local terms energy: -162.420153 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -52.179 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -579.437926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.437926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.831008 (E_RNA) where: Base-Base interactions energy: -425.910 where: short stacking energy: -165.229 Base-Backbone interact. energy: -0.002 local terms energy: -153.918611 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -571.157113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.157113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.384520 (E_RNA) where: Base-Base interactions energy: -421.924 where: short stacking energy: -161.537 Base-Backbone interact. energy: -0.000 local terms energy: -149.460202 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -556.716505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.716505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.905305 (E_RNA) where: Base-Base interactions energy: -421.329 where: short stacking energy: -167.109 Base-Backbone interact. energy: -0.004 local terms energy: -135.775611 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -560.398762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.398762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.788312 (E_RNA) where: Base-Base interactions energy: -418.278 where: short stacking energy: -161.472 Base-Backbone interact. energy: -0.002 local terms energy: -142.507629 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -539.181944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.181944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.228853 (E_RNA) where: Base-Base interactions energy: -404.905 where: short stacking energy: -154.119 Base-Backbone interact. energy: -0.001 local terms energy: -135.352808 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -527.388562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.388562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.206861 (E_RNA) where: Base-Base interactions energy: -390.074 where: short stacking energy: -151.081 Base-Backbone interact. energy: -0.001 local terms energy: -138.131739 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -49.138 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: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -600.677488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.677488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.002368 (E_RNA) where: Base-Base interactions energy: -446.780 where: short stacking energy: -173.254 Base-Backbone interact. energy: -0.001 local terms energy: -154.221450 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -48.357 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: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -598.236210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.236210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.388284 (E_RNA) where: Base-Base interactions energy: -439.949 where: short stacking energy: -173.636 Base-Backbone interact. energy: -0.001 local terms energy: -158.438398 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -588.721522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.721522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.090208 (E_RNA) where: Base-Base interactions energy: -425.324 where: short stacking energy: -161.953 Base-Backbone interact. energy: -0.575 local terms energy: -163.191422 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -48.299 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: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -579.158231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.158231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.417331 (E_RNA) where: Base-Base interactions energy: -424.572 where: short stacking energy: -157.790 Base-Backbone interact. energy: -0.002 local terms energy: -154.842978 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -50.714 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: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -576.731546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.731546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.079909 (E_RNA) where: Base-Base interactions energy: -427.429 where: short stacking energy: -159.729 Base-Backbone interact. energy: 1.781 local terms energy: -151.431824 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -48.550 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: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -571.978909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.978909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.122063 (E_RNA) where: Base-Base interactions energy: -416.648 where: short stacking energy: -157.370 Base-Backbone interact. energy: -0.280 local terms energy: -155.194298 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -559.138657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.138657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.653827 (E_RNA) where: Base-Base interactions energy: -418.101 where: short stacking energy: -156.799 Base-Backbone interact. energy: -0.010 local terms energy: -141.771740 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -562.668114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.668114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.117624 (E_RNA) where: Base-Base interactions energy: -415.617 where: short stacking energy: -166.117 Base-Backbone interact. energy: -0.157 local terms energy: -147.343333 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -532.752077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.752077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.256377 (E_RNA) where: Base-Base interactions energy: -394.579 where: short stacking energy: -146.085 Base-Backbone interact. energy: -0.006 local terms energy: -140.027068 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -531.618576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.618576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.249710 (E_RNA) where: Base-Base interactions energy: -399.221 where: short stacking energy: -152.389 Base-Backbone interact. energy: -0.129 local terms energy: -135.362158 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.462 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -602.667959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.667959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.876906 (E_RNA) where: Base-Base interactions energy: -436.053 where: short stacking energy: -168.606 Base-Backbone interact. energy: -0.001 local terms energy: -166.823577 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -49.368 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: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -587.272067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.272067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.341721 (E_RNA) where: Base-Base interactions energy: -434.332 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.001 local terms energy: -153.008771 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -594.447041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.447041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.679050 (E_RNA) where: Base-Base interactions energy: -431.054 where: short stacking energy: -171.719 Base-Backbone interact. energy: -0.009 local terms energy: -163.615837 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -581.338187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.338187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.406118 (E_RNA) where: Base-Base interactions energy: -433.164 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.001 local terms energy: -148.240862 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -577.856041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.856041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.335562 (E_RNA) where: Base-Base interactions energy: -424.382 where: short stacking energy: -166.469 Base-Backbone interact. energy: -0.239 local terms energy: -153.714431 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -579.514372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.514372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.717122 (E_RNA) where: Base-Base interactions energy: -425.065 where: short stacking energy: -166.951 Base-Backbone interact. energy: -0.125 local terms energy: -154.527160 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -557.784785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.784785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.109530 (E_RNA) where: Base-Base interactions energy: -409.543 where: short stacking energy: -154.637 Base-Backbone interact. energy: -0.044 local terms energy: -148.522492 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -535.729681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.729681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.131663 (E_RNA) where: Base-Base interactions energy: -402.481 where: short stacking energy: -151.622 Base-Backbone interact. energy: 5.746 local terms energy: -139.639530 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -543.545921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.545921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.502723 (E_RNA) where: Base-Base interactions energy: -399.454 where: short stacking energy: -156.357 Base-Backbone interact. energy: -0.000 local terms energy: -145.048322 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -47.876 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: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -529.631830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.631830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.347679 (E_RNA) where: Base-Base interactions energy: -389.228 where: short stacking energy: -149.557 Base-Backbone interact. energy: -0.793 local terms energy: -140.326732 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -606.382462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.382462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.405772 (E_RNA) where: Base-Base interactions energy: -438.787 where: short stacking energy: -168.575 Base-Backbone interact. energy: -0.001 local terms energy: -167.618229 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -599.066213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.066213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.337343 (E_RNA) where: Base-Base interactions energy: -434.016 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.047 local terms energy: -165.274055 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -588.133377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.133377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.314456 (E_RNA) where: Base-Base interactions energy: -425.492 where: short stacking energy: -159.899 Base-Backbone interact. energy: -0.001 local terms energy: -163.484291 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -52.971 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -586.127924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.127924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.198436 (E_RNA) where: Base-Base interactions energy: -424.432 where: short stacking energy: -160.569 Base-Backbone interact. energy: -0.003 local terms energy: -161.763927 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -586.330703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.330703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.612657 (E_RNA) where: Base-Base interactions energy: -431.757 where: short stacking energy: -163.123 Base-Backbone interact. energy: -0.010 local terms energy: -154.846409 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -568.554361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.554361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.972320 (E_RNA) where: Base-Base interactions energy: -418.481 where: short stacking energy: -159.731 Base-Backbone interact. energy: -0.005 local terms energy: -150.486447 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -581.323670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.323670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.470271 (E_RNA) where: Base-Base interactions energy: -425.549 where: short stacking energy: -162.681 Base-Backbone interact. energy: -0.000 local terms energy: -155.921346 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -543.682464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.682464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.165059 (E_RNA) where: Base-Base interactions energy: -402.622 where: short stacking energy: -154.134 Base-Backbone interact. energy: -0.024 local terms energy: -141.518868 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -545.075264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.075264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.464852 (E_RNA) where: Base-Base interactions energy: -397.731 where: short stacking energy: -151.132 Base-Backbone interact. energy: -0.001 local terms energy: -147.733057 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -49.590 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: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -523.338612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.338612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.869398 (E_RNA) where: Base-Base interactions energy: -393.893 where: short stacking energy: -149.460 Base-Backbone interact. energy: -0.002 local terms energy: -129.974773 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -45.349 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: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -604.140842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.140842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.309796 (E_RNA) where: Base-Base interactions energy: -447.532 where: short stacking energy: -172.855 Base-Backbone interact. energy: -0.000 local terms energy: -156.777373 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -601.569776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.569776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.108122 (E_RNA) where: Base-Base interactions energy: -440.221 where: short stacking energy: -174.002 Base-Backbone interact. energy: -0.000 local terms energy: -161.938345 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -52.353 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -581.753849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.753849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.931051 (E_RNA) where: Base-Base interactions energy: -433.209 where: short stacking energy: -163.029 Base-Backbone interact. energy: -0.002 local terms energy: -148.719705 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -577.833151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.833151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.952881 (E_RNA) where: Base-Base interactions energy: -425.296 where: short stacking energy: -160.731 Base-Backbone interact. energy: -0.046 local terms energy: -152.834484 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -581.800490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.800490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.964116 (E_RNA) where: Base-Base interactions energy: -427.355 where: short stacking energy: -161.216 Base-Backbone interact. energy: -0.001 local terms energy: -154.607699 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -563.744828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.744828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.146584 (E_RNA) where: Base-Base interactions energy: -420.861 where: short stacking energy: -161.730 Base-Backbone interact. energy: -0.238 local terms energy: -143.046754 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -45.956 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: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -571.011522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.011522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.613039 (E_RNA) where: Base-Base interactions energy: -418.203 where: short stacking energy: -162.159 Base-Backbone interact. energy: -0.000 local terms energy: -153.471568 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -558.441944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.441944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.221763 (E_RNA) where: Base-Base interactions energy: -408.083 where: short stacking energy: -157.359 Base-Backbone interact. energy: -0.280 local terms energy: -150.858634 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -539.953945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.953945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.434693 (E_RNA) where: Base-Base interactions energy: -404.766 where: short stacking energy: -154.502 Base-Backbone interact. energy: -0.004 local terms energy: -135.664672 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -47.156 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: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -528.334783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.334783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.674339 (E_RNA) where: Base-Base interactions energy: -391.351 where: short stacking energy: -152.008 Base-Backbone interact. energy: -0.282 local terms energy: -137.067130 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -603.072003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.072003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.120770 (E_RNA) where: Base-Base interactions energy: -441.619 where: short stacking energy: -169.766 Base-Backbone interact. energy: -0.005 local terms energy: -161.910995 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -594.464589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.464589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.658031 (E_RNA) where: Base-Base interactions energy: -432.608 where: short stacking energy: -168.970 Base-Backbone interact. energy: -0.021 local terms energy: -162.029103 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -52.436 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: 468 Temperature: 1.000000 Total energy: -595.806925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.806925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.982994 (E_RNA) where: Base-Base interactions energy: -438.834 where: short stacking energy: -170.116 Base-Backbone interact. energy: -0.000 local terms energy: -157.653909 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -576.159368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.159368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.254145 (E_RNA) where: Base-Base interactions energy: -421.380 where: short stacking energy: -163.448 Base-Backbone interact. energy: -0.000 local terms energy: -154.873822 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -579.750041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.750041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.140311 (E_RNA) where: Base-Base interactions energy: -429.546 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.001 local terms energy: -150.593400 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -562.388650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.388650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.498149 (E_RNA) where: Base-Base interactions energy: -407.578 where: short stacking energy: -156.172 Base-Backbone interact. energy: -0.002 local terms energy: -154.918599 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -47.012 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: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -568.090171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.090171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.269714 (E_RNA) where: Base-Base interactions energy: -415.415 where: short stacking energy: -152.003 Base-Backbone interact. energy: -0.031 local terms energy: -152.823809 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -50.208 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: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -550.698684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.698684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.069382 (E_RNA) where: Base-Base interactions energy: -404.221 where: short stacking energy: -153.803 Base-Backbone interact. energy: -0.014 local terms energy: -146.998938 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -45.083 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -553.502644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.502644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.838911 (E_RNA) where: Base-Base interactions energy: -407.132 where: short stacking energy: -157.975 Base-Backbone interact. energy: -0.003 local terms energy: -146.703446 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -512.321323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.321323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.811935 (E_RNA) where: Base-Base interactions energy: -386.354 where: short stacking energy: -142.498 Base-Backbone interact. energy: -0.041 local terms energy: -126.416354 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -46.453 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) out arg RESULTS//1/H40-f0667476_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: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -603.892541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.892541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.079228 (E_RNA) where: Base-Base interactions energy: -445.714 where: short stacking energy: -169.730 Base-Backbone interact. energy: -0.003 local terms energy: -158.362365 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -587.110726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.110726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.171597 (E_RNA) where: Base-Base interactions energy: -431.559 where: short stacking energy: -165.640 Base-Backbone interact. energy: -0.010 local terms energy: -156.049420 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -590.558001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.558001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.594397 (E_RNA) where: Base-Base interactions energy: -432.686 where: short stacking energy: -166.950 Base-Backbone interact. energy: -0.046 local terms energy: -158.161501 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -582.777319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.777319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.969216 (E_RNA) where: Base-Base interactions energy: -424.742 where: short stacking energy: -167.067 Base-Backbone interact. energy: -0.005 local terms energy: -158.221990 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -50.431 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: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -582.654363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.654363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.930455 (E_RNA) where: Base-Base interactions energy: -425.105 where: short stacking energy: -170.878 Base-Backbone interact. energy: -0.063 local terms energy: -157.761985 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -48.815 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: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -569.504713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.504713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.963215 (E_RNA) where: Base-Base interactions energy: -419.676 where: short stacking energy: -160.964 Base-Backbone interact. energy: -0.001 local terms energy: -150.286272 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -564.361264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.361264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.533339 (E_RNA) where: Base-Base interactions energy: -416.904 where: short stacking energy: -159.902 Base-Backbone interact. energy: -0.004 local terms energy: -147.625011 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -49.800 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: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -533.680544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.680544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.892597 (E_RNA) where: Base-Base interactions energy: -405.106 where: short stacking energy: -157.162 Base-Backbone interact. energy: -0.015 local terms energy: -128.771631 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -527.869016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.869016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.475256 (E_RNA) where: Base-Base interactions energy: -399.623 where: short stacking energy: -153.647 Base-Backbone interact. energy: -0.002 local terms energy: -130.250718 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -528.017470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.017470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.767939 (E_RNA) where: Base-Base interactions energy: -407.557 where: short stacking energy: -157.718 Base-Backbone interact. energy: -0.003 local terms energy: -121.208289 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -46.145 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) DONE DONE DONE DONE DONE DONE